MMCIF USER GUIDE

<!DOCTYPE html> <html lang="en"> <head> <title>MMCIF USER GUIDE</title>  <meta charset="utf-8"> <meta name="viewport" content="width=device-width, initial-scale=1.0"> <link href="/assets/css/bootstrap-5.3.3/css/bootstrap.min.css" rel="stylesheet">  <link href="/includes/bs5/app.css" rel="stylesheet"> <link href="/includes/bs5/page_header_bs.css" rel="stylesheet"> <link href="/styles/prettify.css" rel="stylesheet">   <link href="/assets/webfonts/LeagueGothic/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Titillium/fonts.css" rel="stylesheet">  <link href="/assets/webfonts/Colaborate/colaborate_thin_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/DroidSans/droidsans_regular_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Existence/existence_light_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Existence/existence_stencillight_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Existence/existence_unicaselight_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Roboto/roboto_thin_macroman/stylesheet.css" rel="stylesheet">  <link href="/assets/webfonts/Roboto/roboto_light_macroman/stylesheet.css" rel="stylesheet">    <link rel="stylesheet" href="css/sheets.css"> <script type="text/javascript" src="js/startup.js"></script> </head> <body> <div id="wrap"> <div class="navbar navbar-expand-lg navbar-dark bg-dark fixed-top"> <div class="container"> <div class="navbar-header"> <a class="my-navbar-brand nav-link" href="/pdbx-mmcif-home-page.html">PDBx/mmCIF</a> <button type="button" class="navbar-toggler" data-bs-toggle="collapse" data-bs-target="#navbarNavDropdown" aria-controls="navbarNavDropdown" aria-expanded="false" aria-label="Toggle navigation"> <span class="navbar-toggler-icon"></span> </button> </div>  <div class="collapse navbar-collapse" id="navbarNavDropdown"> <ul class="nav navbar-nav"> <li class="nav-item"><a class="nav-link" href="/pdbx-mmcif-home-page.html">Home</a></li>  <li class="nav-item dropdown"> <a class="nav-link dropdown-toggle" href="#navbarDropdownMenuLinkTarget" id="navbarDropdownMenuLink" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Dictionaries </a> <ul class="dropdown-menu" id="navbarDropdownMenuLinkTarget" aria-labelledby="navbarDropdownMenuLink">  <li class="dropdown-divider"></li> <li class="dropdown-header">Browse the PDBx/mmCIF Dictionaries</li> <li><a class="dropdown-item" href="/dictionaries/mmcif_pdbx_v50.dic/Index">Current version (V5) PDBx/mmCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_pdbx_v5_next.dic/Index">Development Version PDBx/mmCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_ddl.dic/Index">Dictionary Definition Language V2</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_pdbx_vrpt.dic/Index">wwPDB Validation</a></li> <li class="dropdown-divider"></li> <li class="dropdown-header">Browse Other Dictionaries</li> <li><a class="dropdown-item" href="/dictionaries/mmcif_ihm_ext.dic/Index">IHMCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_ihm_flr_ext.dic/Index">flrCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_pdbx_v40.dic/Index">Previous PDBx/mmCIF V4</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_std.dic/Index">Original mmCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_nmr-star.dic/Index">NMRIF/NMR-STAR</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_nef.dic/Index">NMR Exchange Format (NEF)</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_sas.dic/Index">SAS</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_ndb_ntc.dic/Index">NDB NTC</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_em.dic/Index">3DEM</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_img.dic/Index">Image mmCIF</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_sym.dic/Index">Symmetry</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_biosync.dic/Index">Biosync</a></li> <li><a class="dropdown-item" href="/dictionaries/mmcif_ma.dic/Index">ModelCIF</a></li> </ul> </li>  <li class="nav-item dropdown"> <a class="nav-link dropdown-toggle" href="#" id="navbarDropdownMenuLink" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Documentation </a> <ul class="dropdown-menu" aria-labelledby="navbarDropdownMenuLink">  <li class="dropdown-divider"></li> <li><a class="dropdown-item" href="/docs/faqs/pdbx-mmcif-faq-general.html">PDBx/mmCIF FAQ</a></li> <li><a class="dropdown-item" href"/docs/user-guide/guide.html">PDBx/mmCIF User Guide</a></li> <li class="dropdown-divider"></li> <li class="dropdown-header">Format</li> <li><a class="dropdown-item" href="/docs/large-pdbx-examples/index.html">Large Structures in PDBx/mmCIF</a></li> <li><a class="dropdown-item" href="/docs/pdb_to_pdbx_correspondences.html">PDB to PDBx Format Correspondences</a></li> <li><a class="dropdown-item" href="http://wwpdb.org/task/mmcif" target="_blank">wwPDB PDBx/mmCIF Working Group</a></li> <li class="dropdown-divider"></li> <li class="dropdown-header">Software</li> <li><a class="dropdown-item" href="/docs/software-resources.html">Software resources</a></li> <li><a class="dropdown-item" href="/docs/sw-examples/cpp/html">C++ Examples</a></li> <li><a class="dropdown-item" href="/docs/sw-examples/python/html">Python Examples</a></li> <li class="dropdown-divider"></li> <li class="dropdown-header">Reference</li> <li><a class="dropdown-item" href="/docs/tutorials/mechanics/pdbx-mmcif-syntax.html">File syntax</a> </li> <li> <a class="dropdown-item" href="/docs/tutorials/mechanics/pdbx-mmcif-dict-struct.html">Dictionary organization</a></li> <li><a class="dropdown-item" href="/docs/tutorials/content/atomic-description.html">Atomic description</a></li> <li><a class="dropdown-item" href="/docs/tutorials/content/molecular-entities.html">Molecular description</a></li> <li><a class="dropdown-item" href="/docs/pubs/pdbx-mmcif-references.html">Reference List</a></li> <li><a class="dropdown-item" href="/docs/tutorials/glossary/early-history.html">Early history</a></li> <li><a class="dropdown-item" href="/docs/tutorials/glossary/pdbx-mmcif-glossary.html">Glossary</a></li> </ul> </li> <li class="nav-item"><a class="nav-link" href="/dictionaries/downloads.html">Downloads</a></li> <li class="nav-item"><a class="nav-link" href="mailto:pdbx-mmcif-help@mail.wwpdb.org">Contact Us</a></li> </ul>  <div class="flex-d pull-right"> <form class="form-inline d-flex flex-item" id="searchSite" action="/cgi-bin/swish/swish.cgi" method="get" enctype="application/x-www-form-urlencoded"> <button class="btn btn-wwpdb-green" type="submit"> <svg xmlns="http://www.w3.org/2000/svg" width="16" height="16" fill="currentColor" class="bi bi-search" viewBox="0 0 16 16"> <path d="M11.742 10.344a6.5 6.5 0 1 0-1.397 1.398h-.001q.044.06.098.115l3.85 3.85a1 1 0 0 0 1.415-1.414l-3.85-3.85a1 1 0 0 0-.115-.1zM12 6.5a5.5 5.5 0 1 1-11 0 5.5 5.5 0 0 1 11 0"/> </svg> </button> <div class="form-group flex-item"> <input class="form-control" type="text" size=25 placeholder="Search current dictionary" aria-label="Search" name="query"> </div> <input type="hidden" name="sort" value="swishrank" /> <input type="hidden" name="si" value="0" /> </form> <a href="http://www.wwpdb.org/" title="Worldwide Protein Data Bank"> <img alt="A Member of the wwPDB" src="/assets/images/wwpdb/wwpdb-logo-menubar-20.png" width="107" height="20"> </a> </div> </div> </div>  </div>  <span id="sidehandle" class="left"> <svg xmlns="http://www.w3.org/2000/svg" width="16" height="16" fill="currentColor" class="bi bi-chevron-double-left" viewBox="0 0 16 16"> <path fill-rule="evenodd" d="M8.354 1.646a.5.5 0 0 1 0 .708L2.707 8l5.647 5.646a.5.5 0 0 1-.708.708l-6-6a.5.5 0 0 1 0-.708l6-6a.5.5 0 0 1 .708 0"/> <path fill-rule="evenodd" d="M12.354 1.646a.5.5 0 0 1 0 .708L6.707 8l5.647 5.646a.5.5 0 0 1-.708.708l-6-6a.5.5 0 0 1 0-.708l6-6a.5.5 0 0 1 .708 0"/> </svg> </span> <div class="container user-guide-container ms-0 ps-0 mt-0 pt-0"> <div id="sidebar"> <div class="lead page-header text-success"> <h3>PDBx/mmCIF User Guide</h3> </div> <label class="small initialism"> Dictionary Version 5 </label> <nav id="navbar" class="nav navbar-default"> <ul class="nav navbar-nav"> <li><a href="#" name="introduction">Introduction</a></li> <li><a href="#" name="header_and_keywords">Header and Keywords</a></li> <li><a href="#" name="title_and_authorship">Title and Authorship</a></li> <li><a href="#" name="citation">Citation</a></li> <li><a href="#" name="experimental_method">Experimental Method</a></li> <li><a href="#" name="macromolecules">Macromolecules</a></li> <li><a href="#" name="oligosaccharides">Oligosaccharides</a></li> <li><a href="#" name="ligands">Ligands</a></li> <li><a href="#" name="mx">Macromolecular Crystallography (MX)</a></li> <li><a href="#" name="3dem">Electron Microscopy (3DEM)</a></li> <li><a href="#" name="nmr">Nuclear Magnetic Resonance (NMR)</a></li> <li><a href="#" name="assembly">Assembly</a></li> <li><a href="#" name="secondary_structure">Secondary structure</a></li> <li><a href="#" name="coordinate_section">Coordinate section</a></li> <li><a href="#" name="miscellaneous_records">Miscellaneous Records</a></li> <li><a href="#" name="entry_revision_history">Entry Revision History</a></li> </ul> </nav> </div> <div id="article"> <p id='survey'>Please take a minute to fill out our <a href='https://rutgers.ca1.qualtrics.com/jfe/form/SV_ebusbrMCmLbB0WO' target="_blank">user experience survey</a>.</p> <div id="introduction" class="card parent"> <div class="card-header"> <h2>INTRODUCTION</h2> </div> <div class="card-body"> <p>Protein Data Bank Exchange macromolecular Crystallographic Information Framework, PDBx/mmCIF, provides the foundation for the deposition, annotation, and archiving of structural data across various experimental techniques.</p> <p>PDBx/mmCIF uses data blocks to organize related information and data. A data block is a logical partition of a data file designated by a <i>data_</i> record. A data block may be named by appending a text string after the <i>data_</i> record and a data block is terminated by either another <i>data_</i> record or by the end of the file.</p> <p>An example of identifying data block at the beginning of the model file for the PDB entry 4HHB:</p> <table class="table"> <tr><th colspan="2" style="text-align:left;">data_4HHB</th></tr> <tr><td colspan="2">#</td></tr> <tr><td>_entry.id</td><td>4HHB</td></tr> <tr><td colspan="2">#</td></tr> <tr><td>_audit_conform.dict_name</td><td>mmcif_pdbx.dic</td></tr> <tr><td>_audit_conform.dict_version</td><td>5.367</td></tr> <tr><td>_audit_conform.dict_location</td><td>http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic</td></tr> <tr><td colspan="2">#</td></tr> </table> <p>PDBx/mmCIF format utilizes the ASCII character set. All data items are identified by name, begin with the underscore character, and are composed of a category name followed by an attribute name. The category name is separated from the attribute name by a period.</p> <p>An example of PDBx/mmCIF data item (<span class="font-monospace">_category.attribute</span>):</p> <p><span class="font-monospace">_entity.id</span></p> <p>Data items are presented in two styles: key-value and tabular. </p> <p>An example of a key-value style where the PDBx/mmCIF item is followed directly by a corresponding value:</p> <table class="table"> <tr><td>_cell.entry_id</td><td>4HHB</td></tr> <tr><td>_cell.length_a</td><td>63.150</td></tr> <tr><td>_cell.length_b</td><td>83.590</td></tr> <tr><td>_cell.length_c</td><td>53.800</td></tr> <tr><td>_cell.angle_alpha</td><td>90.00</td></tr> <tr><td>_cell.angle_beta</td><td>99.34</td></tr> <tr><td>_cell.angle_gamma</td><td>90.00</td></tr> <tr><td>_cell.Z_PDB</td><td>4</td></tr> </table> <p>An example of a tabular style used when there are multiple values for each item. In this style, a <i>loop_</i> record is followed by rows of data item names and then white-space delimited data values:</p> <table class="table"> <tr><th colspan="3" style="text-align:left;">loop_</th></tr> <tr><td colspan="3">_audit_author.<span class="text-success">name</span></td></tr> <tr><td colspan="3">_audit_author.<span class="text-danger">pdbx_ordinal</span></td></tr> <tr><td colspan="3">_audit_author.<span class="text-primary">identifier_ORCID</span></td></tr> <tr> <td><span class="text-success">'Fermi, G.'</span></td> <td><span class="text-danger">1</span></td> <td><span class="text-primary">0000-000x-xxxx-xxxx</span></td> </tr> <tr> <td><span class="text-success">'Perutz, M.F'</span></td> <td><span class="text-danger">2</span></td> <td><span class="text-primary">0000-000x-xxxx-xxxx</span></td> </tr> </table> <p>The hash symbol (#) is used to separate categories to improve readability, but is not strictly necessary. It is also used to indicate comments.</p> <p>Numbers and single-word data values (i.e., those not containing white space) are listed by themselves: </p> <table class="table"> <tr> <td>_cell.length_a</td> <td>63.150</td> </tr> </table> <p>A single value composed of multiple words separated by white-space need to be quoted:</p> <table class="table"> <tr> <td>_audit_author.name</td> <td>'Fermi, G.'</td> </tr> </table> <p>A single value encompassing multiple line data values can be listed on a new line within a pair of semicolons:</p> <table class="table"> <tr><td>loop_</td></tr> <tr><td>_entity_poly.entity_id</td></tr> <tr><td>_entity_poly.type</td></tr> <tr><td>_entity_poly.nstd_linkage</td></tr> <tr><td>_entity_poly.nstd_monomer</td></tr> <tr><td><b>_entity_poly.pdbx_seq_one_letter_code</b></td></tr> <tr><td>_entity_poly.pdbx_seq_one_letter_code_can</td></tr> <tr><td>_entity_poly.pdbx_strand_id</td></tr> <tr><td>_entity_poly.pdbx_target_identifier</td></tr> <tr><td>1 'polypeptide (L)' no no</td></tr> <tr><td><b>;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSD</b></td></tr> <tr><td><b>LHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR</b></td></tr> <tr><td><b>;</b></td></tr> <tr><td>;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSD</td></tr> <tr><td>LHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR</td></tr> <tr><td>;</td></tr> <tr><td>A,C ?</td></tr> </table> <p>There are two special characters used as placeholders for mmCIF item values which for some reason cannot be explicitly assigned. The question mark (?) is used to mark an item value as missing. A period (.) may be used to identify that there is no appropriate value for the item or that a value has been intentionally omitted. </p> <p>The PDBx/mmCIF Dictionary supports primary data types (integers, real numbers, and text), defines boundary conditions and controlled vocabularies, and provides the ability to link data items together to express relationships (<i>e.g.</i>, parent-child related data items).</p> <p>For example, the entity identifier assigned to a molecule in the "parent" <i>_entity</i> data category (shown here) is referred to in the "child" categories (as shown in the subsequent example):</p> <table class="table"> <tr><td colspan="10">loop_</td></tr> <tr><td colspan="10"><span class="text-primary">_entity.id</span></td></tr> <tr><td colspan="10">_entity.type</td></tr> <tr><td colspan="10">_entity.src_method</td></tr> <tr><td colspan="10">_entity.pdbx_description</td></tr> <tr><td colspan="10">_entity.formula_weight</td></tr> <tr><td colspan="10">_entity.pdbx_number_of_molecules</td></tr> <tr><td colspan="10">_entity.pdbx_ec</td></tr> <tr><td colspan="10">_entity.pdbx_mutation</td></tr> <tr><td colspan="10">_entity.pdbx_fragment</td></tr> <tr><td colspan="10">_entity.details</td></tr> <tr> <td><span class="text-primary">1</span></td> <td>polymer</td> <td>nat</td> <td>'Hemoglobin subunit alpha'</td> <td>14981.087</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td><span class="text-primary">2</span></td> <td>polymer</td> <td>nat</td> <td>'Hemoglobin subunit beta'</td> <td>16032.274</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>3</td> <td>non-polymer</td> <td>syn</td> <td>'PROTOPORPHYRIN IX CONTAINING FE'</td> <td>616.487</td> <td>2</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>4</td> <td>water</td> <td>nat</td> <td>water</td> <td>18.015</td> <td>93</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> </table> <p>Example of a "child" category describing the source information for each polymer entity listed in the above "parent" category:</p> <table class="table"> <tr><td colspan="8">loop_</td></tr> <tr><td colspan="8"><span class="text-primary">_entity_src_nat.entity_id</span></td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_src_id</td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_alt_source_flag</td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_beg_seq_num</td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_end_seq_num</td></tr> <tr><td colspan="8">_entity_src_nat.common_name</td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_organism_scientific</td></tr> <tr><td colspan="8">_entity_src_nat.pdbx_ncbi_taxonomy_id</td></tr> <tr> <td><span class="text-primary">1</span></td> <td>1</td> <td>sample</td> <td>1</td> <td>140</td> <td>horse</td> <td>'Equus caballus'</td> <td>9796</td> </tr> <tr> <td><span class="text-primary">2</span></td> <td>1</td> <td>sample</td> <td>1</td> <td>146</td> <td>horse</td> <td>'Equus caballus'</td> <td>9796</td> </tr> </table> <p>The primary PDBx/mmCIF resource <a href="http://mmcif.wwpdb.org" target="_blank">mmcif.wwpdb.org</a> contains all relevant data dictionaries and documentation, as well as a detailed description of the format's development and history. The below sections present some key PDBx/mmCIF categories with descriptions and examples, and aim to help users to understand and adopt the PDBx/mmCIF format.</p> </div> </div> <div id="header_and_keywords" class="card parent"> <div class="card-header"> <h2>HEADER AND KEYWORDS</h2> </div> <div class="card-body"> <table class="table table-striped table-bordered"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_keywords.html" target="_blank">_struct_keywords</a></td> <td>HEADER KEYWDS</td> <td>Keywords that describe the structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_struct_keywords.entry_id</td> <td>8HRI</td> </tr> <tr> <td>_struct_keywords.text</td> <td>'SARS-CoV-2, Delta, Spike protein, VIRAL PROTEIN'</td> </tr> <tr> <td>_struct_keywords.pdbx_keywords</td> <td>'VIRAL PROTEIN'</td> </tr> </table> </div> </div> <div id="title_and_authorship" class="card parent"> <div class="card-header"> <h2>TITLE AND AUTHORSHIP</h2> </div> <div class="card-body"> <table class="table table-striped table-bordered"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct.html" target="_blank">_struct</a></td> <td>TITLE</td> <td>Structure title.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_struct.entry_id</td> <td>8HYP</td> </tr> <tr> <td>_struct.title</td> <td>'Crystal structure of AtHPPD-Y18400 complex'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/audit_author.html" target="_blank">_audit_author</a></td> <td>AUTHOR</td> <td>Structure author(s).</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td colspan="3">loop_</td> </tr> <tr> <td colspan="3">_audit_author.name</td> </tr> <tr> <td colspan="3">_audit_author.pdbx_ordinal</td> </tr> <tr> <td colspan="3">_audit_author.identifier_ORCID</td> </tr> <tr> <td>'Fermi, G.'</td> <td>1</td> <td>?</td> </tr> <tr> <td>'Perutz, M.F.'</td> <td>2</td> <td>?</td> </tr> </table> </div> </div> <div id="citation" class="card parent"> <div class="card-header"> <h2>CITATION</h2> </div> <div class="card-body"> <table class="table table-striped table-bordered"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format record</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/citation.html" target="_blank">_citation</a></td> <td>JRNL</td> <td>Literature citations relevant to the contents of the entry.</td> </tr> </table> <p class="notes">Notes:</p> <ul class="notes"> <li>The <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_citation.id.html" target="_blank">_citation.id</a> 'primary' is used for the citation describing structure determination and refinement.</li> <li> The corresponding authors for each citation are listed in the 'child' <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/citation_author.html" target="_blank">_citation_author</a> category (see below). </li> </ul> <p class="example">Example:</p> <table class="example table table-responsive"> <tr> <td colspan="14">loop_</td> </tr> <tr> <td colspan="14"><b>_citation.id</b></td> </tr> <tr> <td colspan="14">_citation.title</td> </tr> <tr> <td colspan="14">_citation.journal_abbrev</td> </tr> <tr> <td colspan="14">_citation.journal_volume</td> </tr> <tr> <td colspan="14">_citation.page_first</td> </tr> <tr> <td colspan="14">_citation.page_last</td> </tr> <tr> <td colspan="14">_citation.year</td> </tr> <tr> <td colspan="14">_citation.journal_id_ASTM</td> </tr> <tr> <td colspan="14">_citation.country</td> </tr> <tr> <td colspan="14">_citation.journal_id_ISSN</td> </tr> <tr> <td colspan="14">_citation.journal_id_CSD</td> </tr> <tr> <td colspan="14">_citation.book_publisher</td> </tr> <tr> <td colspan="14">_citation.pdbx_database_id_PubMed</td> </tr> <tr> <td colspan="14">_citation.pdbx_database_id_DOI</td> </tr> <tr> <td><b>primary</b></td> <td>'Interaction of coxsackievirus B3 with the full length coxsackievirus-adenovirus receptor.'</td> <td>Nat.Struct.Biol.</td> <td>8</td> <td>874</td> <td>878</td> <td>2001</td> <td>NSBIEW</td> <td>US</td> <td>1072-8368</td> <td>2024</td> <td>?</td> <td>11573093</td> <td>10.1038/nsb1001-874</td> </tr> <tr> <td><b>1</b></td> <td>'ISOLATION OF A COMMON RECEPTOR FOR COXSACKIE B VIRUSES AND ADENOVIRUSES 2 AND 5'</td> <td>Science</td> <td>275</td> <td>1320</td> <td>1323</td> <td>1997</td> <td>SCIEAS</td> <td>US</td> <td>0036-8075</td> <td>0038</td> <td>?</td> <td>?</td> <td>10.1126/science.275.5304.1320</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/citation_author.html" target="_blank">_citation_author</a></td> <td>JRNL</td> <td>Citation author(s).</td> </tr> </table> <p class="notes">Notes:</p> <ul class="notes"> <li>The value in <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_citation_author.citation_id.html" target="_blank">_citation_author.citation_id</a> item points to the relevant citation information in the 'parent' <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/citation.html" target="_blank">_citation</a> category (see above) linking citations with the corresponding authors.</li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td colspan="4">loop_</td> </tr> <tr> <td colspan="4"><b>_citation_author.citation_id</b></td> </tr> <tr> <td colspan="4">_citation_author.name</td> </tr> <tr> <td colspan="4">_citation_author.ordinal</td> </tr> <tr> <td colspan="4">_citation_author.identifier_ORCID</td> </tr> <tr> <td><b>primary</b></td> <td>'He, Y.'</td> <td>1</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Chipman, P.R.'</td> <td>2</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Howitt, J.'</td> <td>3</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Bator, C.M.'</td> <td>4</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Whitt, M.A.'</td> <td>5</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Baker, T.S.'</td> <td>6</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Kuhn, R.J.'</td> <td>7</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Anderson, C.W.'</td> <td>8</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Freimuth, P.'</td> <td>9</td> <td>?</td> </tr> <tr> <td>primary</td> <td>'Rossman, M.G.'</td> <td>10</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Bergelson, J.M.'</td> <td>11</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Cunningham, J.A.'</td> <td>12</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Droguett, G.'</td> <td>13</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Kurt-Jones, E.A.'</td> <td>14</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Krithivas, A.'</td> <td>15</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Hong, J.S.'</td> <td>16</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Horwitz, M.S.'</td> <td>17</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Crowell, R.L.'</td> <td>18</td> <td>?</td> </tr> <tr> <td>1</td> <td>'Finberg, R.W.'</td> <td>19</td> <td>?</td> </tr> </table> </div> </div> <div id="experimental_method" class="card parent"> <div class="card-header"> <h2>EXPERIMENTAL METHOD</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_std.dic/Categories/exptl.html" target="_blank">_exptl</a></td> <td>EXPDTA</td> <td>Experimental method used to collect data.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_exptl.entry_id</td> <td>4HHB</td> </tr> <tr> <td>_exptl.method</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>_exptl.crystals_number</td> <td>?</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="5">loop_</td></tr> <tr><td colspan="5">_exptl.entry_id</td></tr> <tr><td colspan="5">_exptl.crystals_number</td></tr> <tr><td colspan="5">_exptl.details</td></tr> <tr><td colspan="5">_exptl.method</td></tr> <tr><td colspan="5">_exptl.method_details</td></tr> <tr> <td>8W48</td> <td>1</td> <td>?</td> <td>'X-RAY DIFFRACTION'</td> <td>?</td> </tr> <tr> <td>8W48</td> <td>?</td> <td>?</td> <td>'NEUTRON DIFFRACTION'</td> <td>?</td> </tr> </table> </div> </div> <div id="macromolecules" class="card parent"> <div class="card-header"> <h2>MACROMOLECULES</h2> </div> <div class="card-body"> <p class="subheading">Entry Composition and Details</p> <table class="table table-bordered table-striped"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html" target="_blank">_entity</a></td> <td>COMPND</td> <td>Details about each unique molecular entity (protein, nucleic acid, carbohydrate, small molecule) present in the structure.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.id.html" target="_blank">_entity.id</a> is a unique identifier of all unique polymer and non-polymer molecules in the structure. This value is referred to in many 'child' categories within the model file connecting all the information pertaining to a particular molecular entity together. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.type.html" target="_blank">_entity.type</a> can be: <b>polymer</b>, branched, non-polymer, or water. </li> <li> Each polymer entity is expected to have a corresponding record in the <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html" target="_blank">_entity_poly</a>, <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly_seq.html" target="_blank">_entity_poly_seq</a>, and <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_poly_seq_scheme.html" target="_blank">_pdbx_poly_seq_scheme</a> categories. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.src_method.html" target="_blank">_entity.src_method</a> - defines the type of method by which the entity was produced: naturally obtained (<i>nat</i>), recombinantly expressed (<i>man</i>), or chemically synthesized (<i>syn</i>). </li> <li> Source information for each polymer entity must be provided in either <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_src_nat.html" target="_blank">_entity_src_nat</a> (naturally obtained), <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_src_gen.html" target="_blank">_entity_src_gen</a> (recombinantly expressed), or <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_src_syn.html" target="_blank">_pdbx_entity_src_syn</a> (chemically synthesized). </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td colspan="8">loop_</td> </tr> <tr> <td colspan="8">_entity.id</td> </tr> <tr> <td colspan="8">_entity.type</td> </tr> <tr> <td colspan="8">_entity.src_method</td> </tr> <tr> <td colspan="8">_entity.pdbx_description</td> </tr> <tr> <td colspan="8">_entity.formula_weight</td> </tr> <tr> <td colspan="8">_entity.pdbx_number_of_molecules</td> </tr> <tr> <td colspan="8">_entity.pdbx_ec</td> </tr> <tr> <td colspan="8">_entity.pdbx_mutation</td> </tr> <tr> <td><b>1</b></td> <td><b>polymer</b></td> <td><b>man</b></td> <td><b>'Secreted effector kinase SteC'</b></td> <td><b>19731.074</b></td> <td><b>4</b></td> <td><b>2.7.-.-</b></td> <td><b>C276S</b></td> </tr> <tr> <td>2</td> <td>non-polymer</td> <td>nat</td> <td>'ADENOSINE MONOPHOSPHATE'</td> <td>347.221</td> <td>4</td> <td>?</td> <td>?</td> </tr> <tr> <td>3</td> <td>non-polymer</td> <td>syn</td> <td>'MAGNESIUM ION'</td> <td>24.305</td> <td>5</td> <td>?</td> <td>?</td> </tr> <tr> <td>4</td> <td>water</td> <td>nat</td> <td>water</td> <td>18.015</td> <td>167</td> <td>?</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Source and Expression System</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Categories/entity_src_gen.html" target="_blank">_entity_src_gen</a></td> <td>SOURCE</td> <td>Details of the source from which the entity was obtained in cases where the source was genetically manipulated, including the organism from which the gene was obtained and the host organism for gene expression and details about the host organism (e.g., the plasmid used).</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Items/_entity_src_gen.pdbx_gene_src_scientific_name.html" target="_blank">_entity_src_gen.pdbx_gene_src_scientific_name</a> corresponds to the scientific name of the organism from which the molecule originates. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Items/_entity_src_gen.pdbx_host_org_scientific_name.html" target="_blank">_entity_src_gen.pdbx_host_org_scientific_name</a> corresponds to the scientific name of the organism that served as host for the production of the entity. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td>_entity_src_gen.entity_id</td> <td>1</td> </tr> <tr> <td>_entity_src_gen.pdbx_src_id</td> <td>1</td> </tr> <tr> <td>_entity_src_gen.pdbx_alt_source_flag</td> <td>sample</td> </tr> <tr> <td>_entity_src_gen.pdbx_seq_type</td> <td>'Biological sequence'</td> </tr> <tr> <td>_entity_src_gen.pdbx_beg_seq_num</td> <td>1</td> </tr> <tr> <td>_entity_src_gen.pdbx_end_seq_num</td> <td>299</td> </tr> <tr> <td>_entity_src_gen.pdbx_gene_src_scientific_name</td> <td>'Severe acute respiratory syndrome coronavirus 2'</td> </tr> <tr> <td>_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id</td> <td>2697049</td> </tr> <tr> <td>_entity_src_gen.pdbx_host_org_scientific_name</td> <td>'Escherichia coli BL21 (DE3)'</td> </tr> <tr> <td>_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id</td> <td>469008</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_src_nat.html" target="_blank">_entity_src_nat</a></td> <td>SOURCE</td> <td>Details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural source.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_entity_src_nat</td> <td>1</td> </tr> <tr> <td>_entity_src_nat.pdbx_src_id</td> <td>1</td> </tr> <tr> <td>_entity_src_nat.pdbx_alt_source_flag</td> <td>sample</td> </tr> <tr> <td>_entity_src_nat.pdbx_beg_seq_num</td> <td>1</td> </tr> <tr> <td>_entity_src_nat.pdbx_end_seqe_num</td> <td>129</td> </tr> <tr> <td>_entity_src_nat.common_name</td> <td>chicken</td> </tr> <tr> <td>_entity_src_nat.pdbx_organism_scientific</td> <td>'Gallus gallus'</td> </tr> <tr> <td>_entity_src_nat.pdbx_ncbi_taxonomy_id</td> <td>9031</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_src_syn.html" target="_blank">_pdbx_entity_src_syn</a></td> <td>SOURCE</td> <td>Details of the source from which the entity was obtained in cases where the entity was chemically synthesized.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_entity_src_syn.entity_id</td> <td>2</td> </tr> <tr> <td>_pdbx_entity_src_syn.pdbx_src_id</td> <td>1</td> </tr> <tr> <td>_pdbx_entity_src_syn.pdbx_alt_source_flag</td> <td>sample</td> </tr> <tr> <td>_pdbx_entity_src_syn.pdbx_beg_seq_num</td> <td>1</td> </tr> <tr> <td>_pdbx_entity_src_syn.pdbx_end_seq_num</td> <td>64</td> </tr> <tr> <td>_pdbx_entity_src_syn.organism_scientific</td> <td>'Mandarin fish ranavirus'</td> </tr> <tr> <td>_pdbx_entity_src_syn.ncbi_taxonomy_id</td> <td>2487147</td> </tr> </table> <hr> <p class="subheading">Sample Sequence</p> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html" target="_blank">_entity_poly</a></td> <td>SEQRES</td> <td>Details about the polymer, such as polymer type, corresponding chain IDs and studied polymer sequence.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.pdbx_seq_one_letter_code.html" target="_blank">_entity_poly.pdbx_seq_one_letter_code</a> describes the sequence of protein or nucleic acid polymers in standard one-letter codes of amino acids or nucleotides. Non-standard amino acids/nucleotides are represented by their Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D' prefix added to their ribonucleotide counterparts. For hybrid polymers, each residue is represented by the code of its individual type. A cyclic polymer is represented in linear sequence from the chosen start to end. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.pdbx_seq_one_letter_code_can.html" target="_blank">_entity_poly.pdbx_seq_one_letter_code_can</a> describes the canonical sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides, corresponding to the sequence in <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.pdbx_seq_one_letter_code.html" target="_blank">_entity_poly.pdbx_seq_one_letter_code</a>. Non-standard amino acids/nucleotides are represented by the codes of their parents if parent is specified in _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if parent is not specified. Deoxynucleotides are represented by their canonical one-letter codes of A, C, G, or T. For modifications with several parent amino acids, all corresponding parent amino acid codes will be listed (ex. chromophores). </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_entity_poly.entity_id</td></tr> <tr><td colspan="4">_entity_poly.type</td></tr> <tr><td colspan="4">_entity_poly.nstd_linkage</td></tr> <tr><td colspan="4">_entity_poly.nstd_monomer</td></tr> <tr><td colspan="4">_entity_poly.pdbx_seq_one_letter_code</td></tr> <tr><td colspan="4">_entity_poly.pdbx_seq_one_letter_code_can</td></tr> <tr><td colspan="4">_entity_poly.pdbx_strand_id</td></tr> <tr><td colspan="4">_entity_poly.pdbx_target_identifier</td></tr> <tr> <td>1</td> <td>'polypeptide (L)'</td> <td>no</td> <td>no</td> </tr> <tr> <td colspan="4">;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR</td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td colspan="4">;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR</td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td>A,C</td> <td>?</td> <td></td> <td></td> </tr> <tr> <td>2</td> <td>'polypeptide (L)'</td> <td>no</td> <td>no</td> </tr> <tr> <td colspan="4">;VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH</td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td colspan="4">;VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH</td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td>B,D</td> <td>?</td> <td></td> <td></td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly_seq.html" target="_blank">_entity_poly_seq</a></td> <td>SEQRES</td> <td>Specifies the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly_seq.hetero.html" target="_blank">_entity_poly_seq.hetero</a> defines a flag to indicate whether this monomer in the polymer is heterogeneous in sequence. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_entity_poly_seq.entity_id</td></tr> <tr><td colspan="4">_entity_poly_seq.num</td></tr> <tr><td colspan="4">_entity_poly_seq.mon_id</td></tr> <tr><td colspan="4">_entity_poly_seq.hetero</td></tr> <tr> <td>1</td> <td>1</td> <td>VAL</td> <td>n</td> </tr> <tr> <td>1</td> <td>2</td> <td>LEU</td> <td>n</td> </tr> <tr> <td>1</td> <td>3</td> <td>SER</td> <td>n</td> </tr> <tr> <td>1</td> <td>4</td> <td>PRO</td> <td>n</td> </tr> <tr> <td>1</td> <td>5</td> <td>ALA</td> <td>n</td> </tr> <tr> <td>1</td> <td>6</td> <td>ASP</td> <td>n</td> </tr> <tr> <td colspan="4">... (truncated for brevity)</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_poly_seq_scheme.html" target="_blank">_pdbx_poly_seq_scheme</a></td> <td>N/A</td> <td>Residue level nomenclature mapping for polymer entities.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_poly_seq_scheme.asym_id.html" target="_blank">_pdbx_poly_seq_scheme.asym_id</a> represents a unique and sequential identifier of each molecule in the model. Pointer to _atom_site.label_asym_id in the coordinate section. </li> <li> <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_poly_seq_scheme.pdb_strand_id.html" target="_blank">_pdbx_poly_seq_scheme.pdb_strand_id</a> represents PDB chain ID. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="12">loop_</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.asym_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.entity_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.seq_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.mon_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.ndb_seq_num</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.pdb_seq_num</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.auth_seq_num</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.pdb_mon_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.auth_mon_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.pdb_strand_id</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.pdb_ins_code</td></tr> <tr><td colspan="12">_pdbx_poly_seq_scheme.hetero</td></tr> <tr> <td>A</td> <td>1</td> <td>1</td> <td>VAL</td> <td>1</td> <td>1</td> <td>1</td> <td>VAL</td> <td>VAL</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>2</td> <td>LEU</td> <td>2</td> <td>2</td> <td>2</td> <td>LEU</td> <td>LEU</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>3</td> <td>SER</td> <td>3</td> <td>3</td> <td>3</td> <td>SER</td> <td>SER</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>4</td> <td>PRO</td> <td>4</td> <td>4</td> <td>4</td> <td>PRO</td> <td>PRO</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>5</td> <td>ALA</td> <td>5</td> <td>5</td> <td>5</td> <td>ALA</td> <td>ALA</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>6</td> <td>ASP</td> <td>6</td> <td>6</td> <td>6</td> <td>ASP</td> <td>ASP</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>7</td> <td>LYS</td> <td>7</td> <td>7</td> <td>7</td> <td>LYS</td> <td>LYS</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>8</td> <td>THR</td> <td>8</td> <td>8</td> <td>8</td> <td>THR</td> <td>THR</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>9</td> <td>ASN</td> <td>9</td> <td>9</td> <td>9</td> <td>ASN</td> <td>ASN</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>10</td> <td>VAL</td> <td>10</td> <td>10</td> <td>10</td> <td>VAL</td> <td>VAL</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>11</td> <td>LYS</td> <td>11</td> <td>11</td> <td>11</td> <td>LYS</td> <td>LYS</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>12</td> <td>ALA</td> <td>12</td> <td>12</td> <td>12</td> <td>ALA</td> <td>ALA</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>13</td> <td>ALA</td> <td>13</td> <td>13</td> <td>13</td> <td>ALA</td> <td>ALA</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>14</td> <td>TRP</td> <td>14</td> <td>14</td> <td>14</td> <td>TRP</td> <td>TRP</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>15</td> <td>GLY</td> <td>15</td> <td>15</td> <td>15</td> <td>GLY</td> <td>GLY</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>16</td> <td>LYS</td> <td>16</td> <td>16</td> <td>16</td> <td>LYS</td> <td>LYS</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>17</td> <td>VAL</td> <td>17</td> <td>17</td> <td>17</td> <td>VAL</td> <td>VAL</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>18</td> <td>GLY</td> <td>18</td> <td>18</td> <td>18</td> <td>GLY</td> <td>GLY</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td>A</td> <td>1</td> <td>19</td> <td>ALA</td> <td>19</td> <td>19</td> <td>19</td> <td>ALA</td> <td>ALA</td> <td>A</td> <td>.</td> <td>n</td> </tr> <tr> <td colspan="12">... (truncated for brevity)</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_asym.html" target="_blank">_struct_asym</a></td> <td>N/A</td> <td>Details about instances of molecular entities.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> The category provides correspondence between molecule ASYM_ID (<a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_asym.id.html" target="_blank">_struct_asym.id</a>, a unique identifier of each molecule in the model) and corresponding Entity ID (<a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.id.html" target="_blank">_entity.id</a>). </li> <li> ASYM_ID can be different from the author provided or PDB assigned chain identifier (chain ID), ASYM_ID is assigned sequentially starting from letter A to all polymer and non-polymer molecule instances in the structure. </li> <li> A group of water molecules associated with the same polymer chain is assigned one ASYM_ID. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="5">loop_</td></tr> <tr><td colspan="5">_struct_asym.id</td></tr> <tr><td colspan="5">_struct_asym.pdbx_blank_PDB_chainid_flag</td></tr> <tr><td colspan="5">_struct_asym.pdbx_modified</td></tr> <tr><td colspan="5">_struct_asym.entity_id</td></tr> <tr><td colspan="5">_struct_asym.details</td></tr> <tr> <td>A</td> <td>N</td> <td>N</td> <td>1</td> <td>?</td> </tr> <tr> <td>B</td> <td>N</td> <td>N</td> <td>1</td> <td>?</td> </tr> <tr> <td>C</td> <td>N</td> <td>N</td> <td>1</td> <td>?</td> </tr> <tr> <td>D</td> <td>N</td> <td>N</td> <td>1</td> <td>?</td> </tr> <tr> <td>E</td> <td>N</td> <td>N</td> <td>2</td> <td>?</td> </tr> <tr> <td>F</td> <td>N</td> <td>N</td> <td>2</td> <td>?</td> </tr> <tr> <td>G</td> <td>N</td> <td>N</td> <td>2</td> <td>?</td> </tr> <tr> <td>H</td> <td>N</td> <td>N</td> <td>2</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Sequence Reference</p> <table class="table table-striped table-bordered"> <tr> <th>PDBx/mmCIF category</th> <th>Legacy PDB format records</th> <th>Description</th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref.html" target="_blank">_struct_ref</a></td> <td>DBREF</td> <td>Relates the sequence of the polymer entities described in the structure to the information archived in external sequence databases (UniProt, GeneBank, PDB, etc.).</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_ref.pdbx_seq_one_letter_code.html" target="_blank">_struct_ref.pdbx_seq_one_letter_code</a> provides an external database sequence expressed as a string of one-letter amino acid codes. If no external database reference is provided, the PDB entry itself is used as a database reference (self-reference) in which case the studied sample sequence is provided here. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td>_struct_ref.id</td> <td>1</td> </tr> <tr> <td>_struct_ref.db_name</td> <td>UNP</td> </tr> <tr> <td>_struct_ref.db_code</td> <td>Q93D82_RHIRD</td> </tr> <tr> <td>_struct_ref.pdbx_db_accession</td> <td>Q93D82</td> </tr> <tr> <td>_struct_ref.pdbx_db_isoform</td> <td>?</td> </tr> <tr> <td>_struct_ref.entity_id</td> <td>1</td> </tr> <tr> <td>_struct_ref.pdbx_seq_one_letter_code</td> <td></td> </tr> <tr> <td colspan="2"> ;TAIVTNVKHFGGMGSALRLSEAGHTVACHDESFKQKDELEAFAETYPQLKPMSEQEPAELIEAVTSAYGQVDVLVSNDIF APEFQPIDKYAVEDYRGAVEALQIRPFALVNAVASQMKKRKSGHIIFITSATPFGPWKELSTYTSARAGACTLANALSKE LGEYNIPVFAIGPNYLHSEDSPYFYPTEPWKTNPEHVAHVKKVTALQRLGTQKELGELVAFLASGSCDYLTGQVFWLAGG FPMIERWPGMPE </td> </tr> <tr> <td colspan="2">;</td> </tr> <tr> <td>_struct_ref.pdbx_align_begin</td> <td>3</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref_seq.html" target="_blank">_struct_ref_seq</a></td> <td>DBREF</td> <td>Provides the residue ranges used for the alignment between the sequence of an entity described in the structure and the sequence in the referenced database entry.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="15">loop_</td></tr> <tr><td colspan="15">_struct_ref_seq.align_id</td></tr> <tr><td colspan="15">_struct_ref_seq.ref_id</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_PDB_id_code</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_strand_id</td></tr> <tr><td colspan="15">_struct_ref_seq.seq_align_beg</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_seq_align_beg_ins_code</td></tr> <tr><td colspan="15">_struct_ref_seq.seq_align_end</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_seq_align_end_ins_code</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_db_accession</td></tr> <tr><td colspan="15">_struct_ref_seq.db_align_beg</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_db_align_beg_ins_code</td></tr> <tr><td colspan="15">_struct_ref_seq.db_align_end</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_db_align_end_ins_code</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_auth_seq_align_beg</td></tr> <tr><td colspan="15">_struct_ref_seq.pdbx_auth_seq_align_end</td></tr> <tr> <td>1</td> <td>1</td> <td>5KWE</td> <td>A</td> <td>20</td> <td>?</td> <td>271</td> <td>?</td> <td>Q93D82</td> <td>3</td> <td>?</td> <td>254</td> <td>?</td> <td>3</td> <td>254</td> </tr> <tr> <td>2</td> <td>1</td> <td>5KWE</td> <td>B</td> <td>20</td> <td>?</td> <td>271</td> <td>?</td> <td>Q93D82</td> <td>3</td> <td>?</td> <td>254</td> <td>?</td> <td>3</td> <td>254</td> </tr> <tr> <td>3</td> <td>1</td> <td>5KWE</td> <td>C</td> <td>20</td> <td>?</td> <td>271</td> <td>?</td> <td>Q93D82</td> <td>3</td> <td>?</td> <td>254</td> <td>?</td> <td>3</td> <td>254</td> </tr> <tr> <td>4</td> <td>1</td> <td>5KWE</td> <td>D</td> <td>20</td> <td>?</td> <td>271</td> <td>?</td> <td>Q93D82</td> <td>3</td> <td>?</td> <td>254</td> <td>?</td> <td>3</td> <td>254</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref_seq_dif.html" target="_blank">_struct_ref_seq_dif</a></td> <td>SEQADV</td> <td>Lists differences (if any) between the sequence of the polymer entity described in the structure and the sequence of the referenced database entry with corresponding annotation (conflict, engineered mutation, variant, expression tag, etc.).</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="13">loop_</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.align_id</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_pdb_id_code</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.mon_id</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_pdb_strand_id</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.seq_num</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_pdb_ins_code</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_seq_db_name</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_seq_db_accession_code</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.db_mon_id</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_seq_db_seq_num</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.details</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_auth_seq_num</td></tr> <tr><td colspan="13">_struct_ref_seq_dif.pdbx_ordinal</td></tr> <tr> <td>1</td> <td>5KWE</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'initiating methionine'</td> <td>-16</td> <td>1</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>GLY</td> <td>A</td> <td>2</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-15</td> <td>2</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>3</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-14</td> <td>3</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>4</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-13</td> <td>4</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>5</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-12</td> <td>5</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>6</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-11</td> <td>6</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>7</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-10</td> <td>7</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>8</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-9</td> <td>8</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>SER</td> <td>A</td> <td>9</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-8</td> <td>9</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>SER</td> <td>A</td> <td>10</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-7</td> <td>10</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>GLY</td> <td>A</td> <td>11</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-6</td> <td>11</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>LEU</td> <td>A</td> <td>12</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-5</td> <td>12</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>VAL</td> <td>A</td> <td>13</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-4</td> <td>13</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>PRO</td> <td>A</td> <td>14</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-3</td> <td>14</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>ARG</td> <td>A</td> <td>15</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-2</td> <td>15</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>GLY</td> <td>A</td> <td>16</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>-1</td> <td>16</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>SER</td> <td>A</td> <td>17</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>0</td> <td>17</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>HIS</td> <td>A</td> <td>18</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>1</td> <td>18</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>ALA</td> <td>A</td> <td>19</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>?</td> <td>?</td> <td>'expression tag'</td> <td>2</td> <td>19</td> </tr> <tr> <td>1</td> <td>5KWE</td> <td>ASN</td> <td>A</td> <td>170</td> <td>?</td> <td>UNP</td> <td>Q93D82</td> <td>CYS</td> <td>153</td> <td>'engineered mutation'</td> <td>153</td> <td>20</td> </tr> </table> </div> </div> <div id="oligosaccharides" class="card parent"> <div class="card-header"> <h2>OLIGOSACCHARIDES</h2> </div> <div class="card-body"> <p class="subheading">Entry Composition and Details</p> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html" target="_blank">_entity</a></td> <td>COMPND</td> <td>Details about each unique molecular entity (protein, nucleic acid, carbohydrate, small molecule) present in the structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="10">loop_</td></tr> <tr><td colspan="10">_entity.id</td></tr> <tr><td colspan="10">_entity.type</td></tr> <tr><td colspan="10">_entity.src_method</td></tr> <tr><td colspan="10">_entity.pdbx_description</td></tr> <tr><td colspan="10">_entity.formula_weight</td></tr> <tr><td colspan="10">_entity.pdbx_number_of_molecules</td></tr> <tr><td colspan="10">_entity.pdbx_ec</td></tr> <tr><td colspan="10">_entity.pdbx_mutation</td></tr> <tr><td colspan="10">_entity.pdbx_fragment</td></tr> <tr><td colspan="10">_entity.details</td></tr> <tr> <td>1</td> <td>polymer</td> <td>man</td> <td>'FUCOLECTIN-RELATED PROTEIN'</td> <td>66769.758</td> <td>1</td> <td>?</td> <td>YES</td> <td>'CATALYTIC MODULE, RESIDUES 31-589'</td> <td>?</td> </tr> <tr> <td><b>2</b></td> <td><b>branched</b></td> <td><b>man</b></td> <td><b>"alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose"</b></td> <td><b>681.7</b></td> <td><b>1</b></td> <td><b>?</b></td> <td><b>?</b></td> <td><b>?</b></td> <td><b>?</b></td> </tr> <tr> <td>3</td> <td>water</td> <td>nat</td> <td>water</td> <td>18.015</td> <td>334</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch.html" target="_blank">_pdbx_entity_branch</a></td> <td>N/A</td> <td>Specifies the list of branched entities and the type.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_entity_branch.entity_id</td> <td>2</td> </tr> <tr> <td>_pdbx_entity_branch.type</td> <td>oligosaccharide</td> </tr> </table> <table class="table table-striped table-bordered"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_descriptor.html" target="_blank">_pdbx_entity_branch_descriptor</a></td> <td>N/A</td> <td>Provides string descriptors of entity chemical structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="6">loop_</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.ordinal</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.entity_id</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.descriptor</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.type</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.program</td></tr> <tr><td colspan="6">_pdbx_entity_branch_descriptor.program_version</td></tr> <tr> <td>1</td> <td>2</td> <td>"LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAcb1-ROH"</td> <td>"Glycam Condensed Sequence"</td> <td>GMML</td> <td>1.0</td> </tr> <tr> <td>2</td> <td>2</td> <td>"WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2/a3-b1_a4-c1_c2-d1"</td> <td>WURCS</td> <td>PDB2Glycan</td> <td>1.1</td> </tr> <tr> <td>3</td> <td>2</td> <td>"[][b-D-GlcpNAc]{[(3+1)][a-L-Fucp]{}[(4+1)][b-D-Galp]{[(2+1)][a-L-Fucp]{}}}"</td> <td>LINUCS</td> <td>PDB-CARE</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Sequence</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_list.html" target="_blank">_pdbx_entity_branch_list</a></td> <td>N/A</td> <td>Specifies the list of monomers in a branched entity. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_pdbx_entity_branch_list.entity_id</td></tr> <tr><td colspan="4">_pdbx_entity_branch_list.comp_id</td></tr> <tr><td colspan="4">_pdbx_entity_branch_list.num</td></tr> <tr><td colspan="4">_pdbx_entity_branch_list.hetero</td></tr> <tr> <td>2</td> <td>NAG</td> <td>1</td> <td>n</td> </tr> <tr> <td>2</td> <td>GAL</td> <td>2</td> <td>n</td> </tr> <tr> <td>2</td> <td>FUC</td> <td>3</td> <td>n</td> </tr> <tr> <td>2</td> <td>FUC</td> <td>4</td> <td>n</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_branch_scheme.html" target="_blank">_pdbx_branch_scheme</a></td> <td>N/A</td> <td>Residue level nomenclature mapping for branch chain entities.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="11">loop_</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.asym_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.entity_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.mon_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.num</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.pdb_asym_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.pdb_mon_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.pdb_seq_num</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.auth_asym_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.auth_mon_id</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.auth_seq_num</td></tr> <tr><td colspan="11">_pdbx_branch_scheme.hetero</td></tr> <tr> <td>B</td> <td>2</td> <td>NAG</td> <td>1</td> <td>B</td> <td>NAG</td> <td>1</td> <td>A</td> <td>NAG</td> <td>1592</td> <td>n</td> </tr> <tr> <td>B</td> <td>2</td> <td>GAL</td> <td>2</td> <td>B</td> <td>GAL</td> <td>2</td> <td>A</td> <td>GAL</td> <td>1591</td> <td>n</td> </tr> <tr> <td>B</td> <td>2</td> <td>FUC</td> <td>3</td> <td>B</td> <td>FUC</td> <td>3</td> <td>A</td> <td>FUC</td> <td>1590</td> <td>n</td> </tr> <tr> <td>B</td> <td>2</td> <td>FUC</td> <td>4</td> <td>B</td> <td>FUC</td> <td>4</td> <td>A</td> <td>FUC</td> <td>1593</td> <td>n</td> </tr> </table> <hr> <p class="subheading">Connectivity</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_link.html" target="_blank">_pdbx_entity_branch_link</a></td> <td>N/A</td> <td>Details about the linkages between components within a branched entity.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="14">loop_</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.link_id</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.entity_id</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.entity_branch_list_num_1</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.comp_id_1</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.atom_id_1</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.leaving_atom_id_1</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.atom_stereo_config_1</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.entity_branch_list_num_2</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.comp_id_2</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.atom_id_2</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.leaving_atom_id_2</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.atom_stereo_config_2</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.value_order</td></tr> <tr><td colspan="14">_pdbx_entity_branch_link.details</td></tr> <tr> <td>1</td> <td>2</td> <td>2</td> <td>GAL</td> <td>C1</td> <td>O1</td> <td>1</td> <td>NAG</td> <td>O4</td> <td>HO4</td> <td>sing</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>2</td> <td>2</td> <td>3</td> <td>FUC</td> <td>C1</td> <td>O1</td> <td>2</td> <td>GAL</td> <td>O2</td> <td>HO2</td> <td>sing</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>3</td> <td>2</td> <td>4</td> <td>FUC</td> <td>C1</td> <td>O1</td> <td>1</td> <td>NAG</td> <td>O3</td> <td>HO3</td> <td>sing</td> <td>?</td> <td>?</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn.html" target="_blank">_struct_conn</a></td> <td> <ul> <li>LINK</li> <li>SSBOND</li> </ul> </td> <td>Details about the connections between portions of the structure. These can be covalent bonds, disulfide bridges, hydrogen bonds, and so on.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="35">loop_</td></tr> <tr><td colspan="35">_struct_conn.id</td></tr> <tr><td colspan="35">_struct_conn.conn_type_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_leaving_atom_flag</td></tr> <tr><td colspan="35">_struct_conn.pdbx_PDB_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_label_asym_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_label_comp_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_label_seq_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_label_atom_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr1_label_alt_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr1_PDB_ins_code</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr1_standard_comp_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_symmetry</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_label_asym_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_label_comp_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_label_seq_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_label_atom_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr2_label_alt_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr2_PDB_ins_code</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_auth_asym_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_auth_comp_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr1_auth_seq_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_auth_asym_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_auth_comp_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_auth_seq_id</td></tr> <tr><td colspan="35">_struct_conn.ptnr2_symmetry</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_label_atom_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_label_seq_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_label_comp_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_label_asym_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_label_alt_id</td></tr> <tr><td colspan="35">_struct_conn.pdbx_ptnr3_PDB_ins_code</td></tr> <tr><td colspan="35">_struct_conn.details</td></tr> <tr><td colspan="35">_struct_conn.pdbx_dist_value</td></tr> <tr><td colspan="35">_struct_conn.pdbx_value_order</td></tr> <tr><td colspan="35">_struct_conn.pdbx_role</td></tr> <tr> <td>covale1</td> <td>covale</td> <td>one</td> <td>?</td> <td>A</td> <td>ASN</td> <td>91</td> <td>ND2</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>L</td> <td>NAG</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>B</td> <td>ASN</td> <td>91</td> <td>B</td> <td>NAG</td> <td>409</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.440</td> <td>?</td> <td>N-Glycosylation</td> </tr> <tr> <td>covale2</td> <td>covale</td> <td>one</td> <td>?</td> <td>A</td> <td>ASN</td> <td>207</td> <td>ND2</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>NAG</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>B</td> <td>ASN</td> <td>207</td> <td>C</td> <td>NAG</td> <td>1</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.418</td> <td>?</td> <td>N-Glycosylation</td> </tr> <tr> <td>covale3</td> <td>covale</td> <td>one</td> <td>?</td> <td>A</td> <td>ASN</td> <td>305</td> <td>ND2</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>B</td> <td>NAG</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>B</td> <td>ASN</td> <td>305</td> <td>A</td> <td>NAG</td> <td>1</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.451</td> <td>?</td> <td>N-Glycosylation</td> </tr> <tr> <td>covale4</td> <td>covale</td> <td>both</td> <td>?</td> <td>B</td> <td>NAG</td> <td>.</td> <td>O4</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>B</td> <td>NAG</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>A</td> <td>NAG</td> <td>1</td> <td>A</td> <td>NAG</td> <td>2</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.357</td> <td>?</td> <td>?</td> </tr> <tr> <td>covale5</td> <td>covale</td> <td>both</td> <td>?</td> <td>C</td> <td>NAG</td> <td>.</td> <td>O4</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>NAG</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>C</td> <td>NAG</td> <td>1</td> <td>C</td> <td>NAG</td> <td>2</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.369</td> <td>?</td> <td>?</td> </tr> <tr> <td>covale6</td> <td>covale</td> <td>both</td> <td>?</td> <td>C</td> <td>NAG</td> <td>.</td> <td>O4</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>BMA</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>C</td> <td>NAG</td> <td>2</td> <td>C</td> <td>BMA</td> <td>3</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.374</td> <td>?</td> <td>?</td> </tr> <tr> <td>covale7</td> <td>covale</td> <td>both</td> <td>?</td> <td>C</td> <td>BMA</td> <td>.</td> <td>O6</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>MAN</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>C</td> <td>BMA</td> <td>3</td> <td>C</td> <td>MAN</td> <td>4</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.363</td> <td>?</td> <td>?</td> </tr> <tr> <td>covale8</td> <td>covale</td> <td>both</td> <td>?</td> <td>C</td> <td>BMA</td> <td>.</td> <td>O3</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>MAN</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>C</td> <td>BMA</td> <td>3</td> <td>C</td> <td>MAN</td> <td>6</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.353</td> <td>?</td> <td>?</td> </tr> <tr> <td>covale9</td> <td>covale</td> <td>both</td> <td>?</td> <td>C</td> <td>MAN</td> <td>.</td> <td>O3</td> <td>?</td> <td>?</td> <td>?</td> <td>1_555</td> <td>C</td> <td>MAN</td> <td>.</td> <td>C1</td> <td>?</td> <td>?</td> <td>C</td> <td>MAN</td> <td>4</td> <td>C</td> <td>MAN</td> <td>5</td> <td>1_555</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>1.346</td> <td>?</td> <td>?</td> </tr> </table> </div> </div> <div id="ligands" class="card parent"> <div class="card-header"> <h2>LIGANDS</h2> </div> <div class="card-body"> <p class="subheading"> Entry composition & details </p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html" target="_blank">_entity</a></td> <td>COMPOUND</td> <td>Details about each unique molecular entity (protein, nucleic acid, carbohydrate, small molecule) present in the structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="10">loop_</td></tr> <tr><td colspan="10">_entity.id</td></tr> <tr><td colspan="10">_entity.type</td></tr> <tr><td colspan="10">_entity.src_method</td></tr> <tr><td colspan="10">_entity.pdbx_description</td></tr> <tr><td colspan="10">_entity.formula_weight</td></tr> <tr><td colspan="10">_entity.pdbx_number_of_molecules</td></tr> <tr><td colspan="10">_entity.pdbx_ec</td></tr> <tr><td colspan="10">_entity.pdbx_mutation</td></tr> <tr><td colspan="10">_entity.pdbx_fragment</td></tr> <tr><td colspan="10">_entity.details</td></tr> <tr> <td>1</td> <td>polymer</td> <td>man</td> <td>'3C-like proteinase'</td> <td>33825.547</td> <td>1</td> <td>3.4.22.69</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td><b>2</b></td> <td><b>non-polymer</b></td> <td><b>syn</b></td> <td></td> <td></td> <td></td> <td></td> <td></td> <td></td> <td></td> </tr> <tr><td colspan="10"><b>;(1R,2S,5S)-N-{(1E,2S)-1-imino-3[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-</b></td></tr> <tr><td colspan="10"><b>3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide</b></td></tr> <tr><td colspan="10"><b>;</b></td></tr> <tr> <td><b>501.542</b></td> <td><b>1</b></td> <td><b>?</b></td> <td><b>?</b></td> <td><b>?</b></td> <td><b>?</b></td> <td></td> <td></td> <td></td> <td></td> </tr> <tr> <td>3</td> <td>water</td> <td>nat</td> <td>water</td> <td>18.015</td> <td>83</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_nonpoly.html" target="_blank">_pdbx_entity_nonpoly</a></td> <td>N/A</td> <td>Provides mapping between entity and the non polymer component.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="3">loop_</td></tr> <tr><td colspan="3">_pdbx_entity_nonpoly.entity_id</td></tr> <tr><td colspan="3">_pdbx_entity_nonpoly.name</td></tr> <tr><td colspan="3">_pdbx_entity_nonpoly.comp_id</td></tr> <tr><td colspan="3"><b>2</b></td></tr> <tr><td colspan="3"><b>;(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl}-6,6-dimethyl-</b></td></tr> <tr><td colspan="3"><b>3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide</b></td></tr> <tr><td colspan="3"><b>;</b></td></tr> <tr><td colspan="3"><b>4WI</b></td></tr> <tr> <td>3</td> <td>water</td> <td>HOH</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/chem_comp.html" target="_blank">_chem_comp</a></td> <td> <ul> <li>HET</li> <li>HETNAM</li> <li>HETSYN</li> <li>FORMUL</li> </ul> </td> <td>Details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, synonym, mass, or formula.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="7">loop_</td></tr> <tr><td colspan="7">_chem_comp.id</td></tr> <tr><td colspan="7">_chem_comp.type</td></tr> <tr><td colspan="7">_chem_comp.mon_nstd_flag</td></tr> <tr><td colspan="7">_chem_comp.name</td></tr> <tr><td colspan="7">_chem_comp.pdbx_synonyms</td></tr> <tr><td colspan="7">_chem_comp.formula</td></tr> <tr><td colspan="7">_chem_comp.formula_weight</td></tr> <tr> <td><b>4WI</b></td> <td><b>non-polymer</b></td> <td><b>.</b></td> <td colspan="4"></td> </tr> <tr> <td colspan="7"> <b>;(1R,2S,5S)-N{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-</b> </td> </tr> <tr> <td colspan="7"> <b>3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide</b> </td> </tr> <tr><td colspan="7">;</td></tr> <tr> <td colspan="7"> <b>'PF-07321332, bound form; nirmatrelvir, bound form; Paxlovid, bound form' 'C23 H34 F3</b> </td> </tr> <tr><td colspan="7"><b>N5 O4' 501.542</b></td></tr> <tr> <td>ALA</td> <td>'L-peptide linking'</td> <td>y</td> <td>ALANINE</td> <td>?</td> <td>'C3 H7 N O2'</td> <td>89.093</td> </tr> <tr> <td>ARG</td> <td>'L-peptide linking'</td> <td>y</td> <td>ARGININE</td> <td>?</td> <td>'C6 H15 N4 O2 1'</td> <td>175.209</td> </tr> <tr> <td>ASN</td> <td>'L-peptide linking'</td> <td>y</td> <td>ASPARAGINE</td> <td>?</td> <td>'C4 H8 N2 O3'</td> <td>132.118</td> </tr> <tr> <td>ASP</td> <td>'L-peptide linking'</td> <td>y</td> <td>'ASPARTIC ACID'</td> <td>?</td> <td>'C4 H7 N O4'</td> <td>133.103</td> </tr> <tr><td colspan="7">... (truncated for brevity)</td></tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nonpoly_scheme.html" target="_blank">_pdbx_nonpoly_scheme</a></td> <td>N/A</td> <td>Residue level nomenclature mapping for non-polymer entities.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="10">loop_</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.asym_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.entity_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.mon_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.ndb_seq_num</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.pdb_seq_num</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.auth_seq_num</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.pdb_mon_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.auth_mon_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.pdb_strand_id</td></tr> <tr><td colspan="10">_pdbx_nonpoly_scheme.pdb_ins_code</td></tr> <tr> <td><b>B</b></td> <td><b>2</b></td> <td><b>4WI</b></td> <td><b>1</b></td> <td><b>401</b></td> <td><b>1</b></td> <td><b>4WI</b></td> <td><b>UNL</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>1</b></td> <td><b>501</b></td> <td><b>12</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>2</b></td> <td><b>502</b></td> <td><b>85</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>3</b></td> <td><b>503</b></td> <td><b>52</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>4</b></td> <td><b>504</b></td> <td><b>27</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>5</b></td> <td><b>505</b></td> <td><b>29</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>6</b></td> <td><b>506</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>7</b></td> <td><b>507</b></td> <td><b>23</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>8</b></td> <td><b>508</b></td> <td><b>55</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>9</b></td> <td><b>509</b></td> <td><b>42</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr> <td><b>C</b></td> <td><b>3</b></td> <td><b>HOH</b></td> <td><b>10</b></td> <td><b>510</b></td> <td><b>53</b></td> <td><b>HOH</b></td> <td><b>HOH</b></td> <td><b>A</b></td> <td><b>.</b></td> </tr> <tr><td colspan="10">... (truncated for brevity)</td></tr> </table> <hr> <p class="subheading">Connectivity</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn.html" target="_blank">_struct_conn</a></td> <td>LINK</td> <td>Details about the connections between portions of the structure. These can be covalent bonds, disulfide bridges, hydrogen bonds, and so on.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_struct_conn.id</td> <td>covale1</td> </tr> <tr> <td>_struct_conn.conn_type_id</td> <td>covale</td> </tr> <tr> <td>_struct_conn.pdbx_leaving_atom_flag</td> <td>none</td> </tr> <tr> <td>_struct_conn.pdbx_PDB_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.ptnr1_label_asym_id</td> <td>A</td> </tr> <tr> <td>_struct_conn.ptnr1_label_comp_id</td> <td>CYS</td> </tr> <tr> <td>_struct_conn.ptnr1_label_seq_id</td> <td>145</td> </tr> <tr> <td>_struct_conn.ptnr1_label_atom_id</td> <td>SG</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr1_label_alt_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr1_PDB_ins_code</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr1_standard_comp_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.ptnr1_symmetry</td> <td>1_555</td> </tr> <tr> <td>_struct_conn.ptnr2_label_asym_id</td> <td>B</td> </tr> <tr> <td>_struct_conn.ptnr2_label_comp_id</td> <td>4WI</td> </tr> <tr> <td>_struct_conn.ptnr2_label_seq_id</td> <td>.</td> </tr> <tr> <td>_struct_conn.ptnr2_label_atom_id</td> <td>C3</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr2_label_alt_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr2_PDB_ins_code</td> <td>?</td> </tr> <tr> <td>_struct_conn.ptnr1_auth_asym_id</td> <td>A</td> </tr> <tr> <td>_struct_conn.ptnr1_auth_comp_id</td> <td>CYS</td> </tr> <tr> <td>_struct_conn.ptnr1_auth_seq_id</td> <td>145</td> </tr> <tr> <td>_struct_conn.ptnr2_auth_asym_id</td> <td>A</td> </tr> <tr> <td>_struct_conn.ptnr2_auth_comp_id</td> <td>4WI</td> </tr> <tr> <td>_struct_conn.ptnr2_auth_seq_id</td> <td>401</td> </tr> <tr> <td>_struct_conn.ptnr2_symmetry</td> <td>1_555</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_label_atom_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_label_seq_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_label_comp_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_label_asym_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_label_alt_id</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_ptnr3_PDB_ins_code</td> <td>?</td> </tr> <tr> <td>_struct_conn.details</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_dist_value</td> <td>1.804</td> </tr> <tr> <td>_struct_conn.pdbx_value_order</td> <td>?</td> </tr> <tr> <td>_struct_conn.pdbx_role</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/chem_comp_bond.html" target="_blank">_chem_comp_bond</a></td> <td>N/A</td> <td>Details about the bonds and bond orders between atoms in a chemical component.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="7">loop_</td></tr> <tr><td colspan="7">_chem_comp_bond.comp_id</td></tr> <tr><td colspan="7">_chem_comp_bond.atom_id_1</td></tr> <tr><td colspan="7">_chem_comp_bond.atom_id_2</td></tr> <tr><td colspan="7">_chem_comp_bond.value_order</td></tr> <tr><td colspan="7">_chem_comp_bond.pdbx_aromatic_flag</td></tr> <tr><td colspan="7">_chem_comp_bond.pdbx_stereo_config</td></tr> <tr><td colspan="7">_chem_comp_bond.pdbx_ordinal</td></tr> <tr> <td>4WI</td> <td>O1</td> <td>C8</td> <td>doub</td> <td>N</td> <td>N</td> <td>1</td> </tr> <tr> <td>4WI</td> <td>C8</td> <td>N2</td> <td>sing</td> <td>N</td> <td>N</td> <td>2</td> </tr> <tr> <td>4WI</td> <td>C8</td> <td>C5</td> <td>sing</td> <td>N</td> <td>N</td> <td>3</td> </tr> <tr> <td>4WI</td> <td>N2</td> <td>C7</td> <td>sing</td> <td>N</td> <td>N</td> <td>4</td> </tr> <tr> <td>4WI</td> <td>C4</td> <td>C5</td> <td>sing</td> <td>N</td> <td>N</td> <td>5</td> </tr> <tr> <td>4WI</td> <td>C4</td> <td>C2</td> <td>sing</td> <td>N</td> <td>N</td> <td>6</td> </tr> <tr> <td>4WI</td> <td>C5</td> <td>C6</td> <td>sing</td> <td>N</td> <td>N</td> <td>7</td> </tr> <tr> <td>4WI</td> <td>N5</td> <td>C3</td> <td>doub</td> <td>N</td> <td>N</td> <td>8</td> </tr> <tr> <td>4WI</td> <td>C3</td> <td>C2</td> <td>sing</td> <td>N</td> <td>N</td> <td>9</td> </tr> <tr> <td>4WI</td> <td>C7</td> <td>C6</td> <td>sing</td> <td>N</td> <td>N</td> <td>10</td> </tr> <tr> <td>4WI</td> <td>C2</td> <td>N1</td> <td>sing</td> <td>N</td> <td>N</td> <td>11</td> </tr> <tr> <td>4WI</td> <td>N2</td> <td>H9</td> <td>sing</td> <td>N</td> <td>N</td> <td>69</td> </tr> <tr><td colspan="7">... (truncated for brevity)</td></tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/chem_comp_atom.html" target="_blank">_chem_comp_atom</a></td> <td>N/A</td> <td>Details about the atoms in a chemical component.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="6">loop_</td></tr> <tr><td colspan="6">_chem_comp_atom.comp_id</td></tr> <tr><td colspan="6">_chem_comp_atom.atom_id</td></tr> <tr><td colspan="6">_chem_comp_atom.type_symbol</td></tr> <tr><td colspan="6">_chem_comp_atom.pdbx_aromatic_flag</td></tr> <tr><td colspan="6">_chem_comp_atom.pdbx_stereo_config</td></tr> <tr><td colspan="6">_chem_comp_atom.pdbx_ordinal</td></tr> <tr> <td>4WI</td> <td>C8</td> <td>C</td> <td>N</td> <td>N</td> <td>1</td> </tr> <tr> <td>4WI</td> <td>C3</td> <td>C</td> <td>N</td> <td>N</td> <td>2</td> </tr> <tr> <td>4WI</td> <td>C1</td> <td>C</td> <td>N</td> <td>N</td> <td>3</td> </tr> <tr> <td>4WI</td> <td>C13</td> <td>C</td> <td>N</td> <td>N</td> <td>4</td> </tr> <tr> <td>4WI</td> <td>C21</td> <td>C</td> <td>N</td> <td>N</td> <td>5</td> </tr> <tr> <td>4WI</td> <td>C6</td> <td>C</td> <td>N</td> <td>N</td> <td>6</td> </tr> <tr> <td>4WI</td> <td>C7</td> <td>C</td> <td>N</td> <td>N</td> <td>7</td> </tr> <tr> <td>4WI</td> <td>C10</td> <td>C</td> <td>N</td> <td>N</td> <td>8</td> </tr> <tr> <td>4WI</td> <td>C5</td> <td>C</td> <td>N</td> <td>S</td> <td>9</td> </tr> <tr> <td>4WI</td> <td>C9</td> <td>C</td> <td>N</td> <td>S</td> <td>10</td> </tr> <tr> <td>4WI</td> <td>C11</td> <td>C</td> <td>N</td> <td>S</td> <td>11</td> </tr> <tr><td colspan="6">... (truncated for brevity)</td></tr> </table> </div> </div> <div id="mx" class="card parent"> <div class="card-header"> <h2>Information Specific To Macromolecular Crystallography (MX)</h2> </div> <div class="card-body"> <p class="subheading">Sample preparation</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/exptl_crystal_grow.html" target="_blank">_exptl_crystal_grow</a></td> <td>REMARK 280</td> <td>Details about the conditions and methods used to grow the crystal.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_exptl_crystal_grow.apparatus</td> <td>?</td> </tr> <tr> <td>_exptl_crystal_grow.crystal_id</td> <td>1</td> </tr> <tr> <td>_exptl_crystal_grow.method</td> <td>'VAPOR DIFFUSION, SITTING DROP'</td> </tr> <tr> <td>_exptl_crystal_grow.pH</td> <td>5.5</td> </tr> <tr> <td>_exptl_crystal_grow.pdbx_details</td> <td>'0.4uL protein, 0.4 uL 100mM Bis-Tri pH 5.5, 25% PEG 3350, 0.2M NaCl equilibrated against a well of 0.5M LiCl'</td> </tr> <tr> <td>_exptl_crystal_grow.temp</td> <td>298</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/exptl_crystal.html" target="_blank">_exptl_crystal</a></td> <td>REMARK 280</td> <td>Results of experimental measurements on the crystal or crystals used, such as shape, size or density.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_exptl_crystal.density_Matthews</td> <td>2.16</td> </tr> <tr> <td>_exptl_crystal.density_percent_sol</td> <td>43.08</td> </tr> <tr> <td>_exptl_crystal.id</td> <td>1</td> </tr> </table> <hr> <p class="subheading">Data collection</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn.html" target="_blank">_diffrn</a></td> <td>REMARK 200</td> <td>Details about the diffraction experiment ambient conditions.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_diffrn.id</td> <td>1</td> </tr> <tr> <td>_diffrn.ambient_temp</td> <td>100</td> </tr> <tr> <td>_diffrn.crystal_id</td> <td>1</td> </tr> <tr> <td>_diffrn.details</td> <td>?</td> </tr> <tr> <td>_diffrn.pdbx_serial_crystal_experiment</td> <td>N</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_detector.html" target="_blank">_diffrn_detector</a></td> <td>REMARK 200</td> <td>Details about the detector used to measure the scattered radiation, including any analyser and post-sample collimation.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_diffrn_detector.diffrn_id</td> <td>1</td> </tr> <tr> <td>_diffrn_detector.details</td> <td>mirrors</td> </tr> <tr> <td>_diffrn_detector.detector</td> <td>PIXEL</td> </tr> <tr> <td>_diffrn_detector.type</td> <td>'DECTRIS EIGER X 16M'</td> </tr> <tr> <td>_diffrn_detector.pdbx_collection_date</td> <td>2022-10-07</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_radiation.html" target="_blank">_diffrn_radiation</a></td> <td>REMARK 200</td> <td>Details about the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_diffrn_radiation.diffrn_id</td> <td>1</td> </tr> <tr> <td>_diffrn_radiation.monochromomator</td> <td>'Si (111)'</td> </tr> <tr> <td>_diffrn_radiation.wavelength_id</td> <td>1</td> </tr> <tr> <td>_diffrn_radiation.pdbx_monochromatic_or_laue_m_l</td> <td>M</td> </tr> <tr> <td>_diffrn_radiation.pdbx_diffrn_protocol</td> <td>'SINGLE WAVELENGTH'</td> </tr> <tr> <td>_diffrn_radiation.pdbx_scattering_type</td> <td>x-ray</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_radiation_wavelength.html" target="_blank">_diffrn_radiation_wavelength</a></td> <td>REMARK 200</td> <td>Details about the wavelength of the radiation used to measure the diffraction intensities. Several wavelengths can be provided here to describe for example multi-wavelength experiments, such as MAD.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="3">loop_</td></tr> <tr><td colspan="3">_diffrn_radiation_wavelength.id</td></tr> <tr><td colspan="3">_diffrn_radiation_wavelength.wavelength</td></tr> <tr><td colspan="3">_diffrn_radiation_wavelength.wt</td></tr> <tr> <td>1</td> <td>1.0</td> <td>1.0</td> </tr> <tr> <td>2</td> <td>0.9793</td> <td>1.0</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_source.html" target="_blank">_diffrn_source</a></td> <td>REMARK 200</td> <td>Details of the source of radiation used in the diffraction experiment.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_diffrn_source.current</td> <td>?</td> </tr> <tr> <td>_diffrn_source.details</td> <td>?</td> </tr> <tr> <td>_diffrn_source.diffrn_id</td> <td>1</td> </tr> <tr> <td>_diffrn_source.power</td> <td>?</td> </tr> <tr> <td>_diffrn_source.size</td> <td>?</td> </tr> <tr> <td>_diffrn_source.source</td> <td>SYNCHROTRON</td> </tr> <tr> <td>_diffrn_source.target</td> <td>?</td> </tr> <tr> <td>_diffrn_source.type</td> <td>'NSLS-II BEAMLINE 17-ID-2'</td> </tr> <tr> <td>_diffrn_source.voltage</td> <td>?</td> </tr> <tr> <td>_diffrn_source.pdbx_wavelength_list</td> <td>0.9793</td> </tr> <tr> <td>_diffrn_source.pdbx_synchrotron_beamline</td> <td>17-ID-2</td> </tr> <tr> <td>_diffrn_source.pdbx_synchrotron_site</td> <td>NSLS-II</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/software.html" target="_blank">_software</a></td> <td> <ul> <li>REMARK 3</li> <li>REMARK 200</li> </ul> </td> <td>Details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="19">loop_</td></tr> <tr><td colspan="19">_software.citation_id</td></tr> <tr><td colspan="19">_software.classification</td></tr> <tr><td colspan="19">_software.compiler_name</td></tr> <tr><td colspan="19">_software.compiler_version</td></tr> <tr><td colspan="19">_software.contact_author</td></tr> <tr><td colspan="19">_software.contact_author_email</td></tr> <tr><td colspan="19">_software.date</td></tr> <tr><td colspan="19">_software.description</td></tr> <tr><td colspan="19">_software.dependencies</td></tr> <tr><td colspan="19">_software.hardware</td></tr> <tr><td colspan="19">_software.language</td></tr> <tr><td colspan="19">_software.location</td></tr> <tr><td colspan="19">_software.mods</td></tr> <tr><td colspan="19">_software.name</td></tr> <tr><td colspan="19">_software.os</td></tr> <tr><td colspan="19">_software.os_version</td></tr> <tr><td colspan="19">_software.type</td></tr> <tr><td colspan="19">_software.version</td></tr> <tr><td colspan="19">_software.pdbx_ordinal</td></tr> <tr> <td>?</td> <td>refinement</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>PHENIX</td> <td>?</td> <td>?</td> <td>?</td> <td>1.20.1_4487</td> <td>1</td> </tr> <tr> <td>?</td> <td>'data scaling'</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>SCALA</td> <td>?</td> <td>?</td> <td>?</td> <td>.</td> <td>2</td> </tr> <tr> <td>?</td> <td>'data reduction'</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>XDS</td> <td>?</td> <td>?</td> <td>?</td> <td>.</td> <td>3</td> </tr> <tr> <td>?</td> <td>phasing</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>PHASER</td> <td>?</td> <td>?</td> <td>?</td> <td>.</td> <td>4</td> </tr> </table> <hr> <p class="subheading">Data collection and processing statistics</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns.html" target="_blank">_reflns</a></td> <td>REMARK 200</td> <td>Overall data collection statistics for the X-ray diffraction experiment.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_reflns.d_resolution_high</td> <td>1.660</td> </tr> <tr> <td>_reflns.d_resolution_low</td> <td>62.942</td> </tr> <tr> <td>_reflns.pdbx_number_measured_all</td> <td>560202</td> </tr> <tr> <td>_reflns.number_obs</td> <td>112977</td> </tr> <tr> <td>_reflns.pdbx_Rmerge_I_obs</td> <td>0.040</td> </tr> <tr> <td>_reflns.pdbx_netI_over_sigmaI</td> <td>17.990</td> </tr> <tr> <td>_reflns.pdbx_chi_squared</td> <td>1.115</td> </tr> <tr> <td>_reflns.percent_possible_obs</td> <td>99.400</td> </tr> <tr> <td>_reflns.observed_criterion_sigma_I</td> <td>-3.000</td> </tr> <tr> <td>_reflns.pdbx_Rrim_I_all</td> <td>0.045</td> </tr> <tr> <td>_reflns.pdbx_CC_half</td> <td>0.999</td> </tr> <tr> <td>_reflns.B_iso_Wilson_estimate</td> <td>38.223</td> </tr> <tr> <td>_reflns.pdbx_diffrn_id</td> <td>1</td> </tr> <tr> <td>_reflns.pdbx_ordinal</td> <td>1</td> </tr> <tr> <td>_reflns.entry_id</td> <td>7GT6</td> </tr> <tr> <td>_reflns.observed_criterion_sigma_F</td> <td>?</td> </tr> <tr> <td>_reflns.number_all</td> <td>?</td> </tr> <tr> <td>_reflns.pdbx_Rsym_value</td> <td>?</td> </tr> <tr> <td>_reflns.pdbx_redundancy</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns_shell.html" target="_blank">_reflns_shell</a></td> <td>REMARK 200</td> <td>Data collection statistics for the X-ray diffraction experiment broken into resolution shells.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="25">loop_</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_diffrn_id</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_ordinal</td></tr> <tr><td colspan="25">_reflns_shell.d_res_high</td></tr> <tr><td colspan="25">_reflns_shell.d_res_low</td></tr> <tr><td colspan="25">_reflns_shell.number_measured_obs</td></tr> <tr><td colspan="25">_reflns_shell.number_measured_all</td></tr> <tr><td colspan="25">_reflns_shell.number_unique_obs</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_rejects</td></tr> <tr><td colspan="25">_reflns_shell.Rmerge_I_obs</td></tr> <tr><td colspan="25">_reflns_shell.meanI_over_sigI_obs</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_Rsym_value</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_chi_squared</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_redundancy</td></tr> <tr><td colspan="25">_reflns_shell.percent_possible_obs</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_netI_over_sigmaI_obs</td></tr> <tr><td colspan="25">_reflns_shell.number_possible</td></tr> <tr><td colspan="25">_reflns_shell.number_unique_all</td></tr> <tr><td colspan="25">_reflns_shell.Rmerge_F_all</td></tr> <tr><td colspan="25">_reflns_shell.Rmerge_F_obs</td></tr> <tr><td colspan="25">_reflns_shell.Rmerge_I_all</td></tr> <tr><td colspan="25">_reflns_shell.meanI_over_sigI_all</td></tr> <tr><td colspan="25">_reflns_shell.percent_possible_all</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_Rrim_I_all</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_Rpim_I_all</td></tr> <tr><td colspan="25">_reflns_shell.pdbx_CC_half</td></tr> <tr> <td>1</td> <td>1</td> <td>1.660</td> <td>1.760</td> <td>73562</td> <td>?</td> <td>18124</td> <td>0</td> <td>0.896</td> <td>1.320</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>18441</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>98.300</td> <td>1.035</td> <td>?</td> <td>0.529</td> </tr> <tr> <td>1</td> <td>2</td> <td>1.760</td> <td>1.890</td> <td>73368</td> <td>?</td> <td>17113</td> <td>0</td> <td>0.473</td> <td>2.780</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>17267</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.100</td> <td>0.538</td> <td>?</td> <td>0.845</td> </tr> <tr> <td>1</td> <td>3</td> <td>1.890</td> <td>2.040</td> <td>83887</td> <td>?</td> <td>15933</td> <td>0</td> <td>0.253</td> <td>5.910</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>16040</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.300</td> <td>0.282</td> <td>?</td> <td>0.968</td> </tr> <tr> <td>1</td> <td>4</td> <td>2.040</td> <td>2.230</td> <td>77815</td> <td>?</td> <td>14753</td> <td>0</td> <td>0.130</td> <td>11.180</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>14824</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.500</td> <td>0.144</td> <td>?</td> <td>0.990</td> </tr> <tr> <td>1</td> <td>5</td> <td>2.230</td> <td>2.490</td> <td>69475</td> <td>?</td> <td>13360</td> <td>0</td> <td>0.079</td> <td>17.740</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>13398</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.700</td> <td>0.088</td> <td>?</td> <td>0.996</td> </tr> <tr> <td>1</td> <td>6</td> <td>2.490</td> <td>2.880</td> <td>62385</td> <td>?</td> <td>11722</td> <td>0</td> <td>0.050</td> <td>27.680</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>11738</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.900</td> <td>0.056</td> <td>?</td> <td>0.998</td> </tr> <tr> <td>1</td> <td>7</td> <td>2.880</td> <td>3.520</td> <td>52823</td> <td>?</td> <td>9992</td> <td>0</td> <td>0.032</td> <td>42.650</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>9997</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.900</td> <td>0.036</td> <td>?</td> <td>0.999</td> </tr> <tr> <td>1</td> <td>8</td> <td>3.520</td> <td>4.970</td> <td>40142</td> <td>?</td> <td>7731</td> <td>0</td> <td>0.024</td> <td>57.810</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>7734</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>100.000</td> <td>0.027</td> <td>?</td> <td>0.999</td> </tr> <tr> <td>1</td> <td>9</td> <td>4.920</td> <td>62.942</td> <td>22745</td> <td>?</td> <td>4249</td> <td>0</td> <td>0.023</td> <td>62.870</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>4252</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>99.900</td> <td>0.025</td> <td>?</td> <td>0.999</td> </tr> </table> <hr> <p class="subheading">Refinement</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine.html" target="_blank">_refine</a></td> <td>REMARK 3</td> <td>Details about the structure-refinement statistics.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_refine.entry_id</td> <td>7GT6</td> </tr> <tr> <td>_refine.pdbx_refine_id</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>_refine.ls_d_res_high</td> <td>1.6600</td> </tr> <tr> <td>_refine.ls_d_res_low</td> <td>62.9400</td> </tr> <tr> <td>_refine.pdbx_ls_sigma_F</td> <td>0.000</td> </tr> <tr> <td>_refine.ls_percent_reflns_obs</td> <td>99.3700</td> </tr> <tr> <td>_refine.ls_number_reflns_obs</td> <td>56491</td> </tr> <tr> <td>_refine.pdbx_ls_cross_valid_method</td> <td>THROUGHOUT</td> </tr> <tr> <td>_refine.pdbx_R_Free_selection_details</td> <td>RANDOM</td> </tr> <tr> <td>_refine.details</td> <td>'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY'</td> </tr> <tr> <td>_refine.ls_R_factor_all</td> <td>?</td> </tr> <tr> <td>_refine.ls_R_factor_obs</td> <td>0.2007</td> </tr> <tr> <td>_refine.ls_R_factor_R_word</td> <td>0.1996</td> </tr> <tr> <td>_refine.ls_R_factor_R_free</td> <td>0.2276</td> </tr> <tr> <td>_refine.ls_percent_reflns_R_free</td> <td>3.9000</td> </tr> <tr> <td>_refine.ls_number_reflns_R_free</td> <td>2321</td> </tr> <tr> <td>_refine.B_iso_mean</td> <td>37.3880</td> </tr> <tr> <td>_refine.aniso_B[1][1]</td> <td>0.5500</td> </tr> <tr> <td>_refine.aniso_B[2][2]</td> <td>0.5500</td> </tr> <tr> <td>_refine.aniso_B[3][3]</td> <td>-1.7900</td> </tr> <tr> <td>_refine.aniso_B[1][2]</td> <td>0.2800</td> </tr> <tr> <td>_refine.aniso_B[1][3]</td> <td>0.0000</td> </tr> <tr> <td>_refine.aniso_B[2][3]</td> <td>0.0000</td> </tr> <tr> <td>_refine.correlation_coeff_Fo_to_Fc</td> <td>0.9620</td> </tr> <tr> <td>_refine.correlation_coeff_Fo_to_Fc_free</td> <td>0.9530</td> </tr> <tr> <td>_refine.pdbx_overall_ESU_R</td> <td>0.0890</td> </tr> <tr> <td>_refine.pdbx_overall_ESU_R_Free</td> <td>0.0900</td> </tr> <tr> <td>_refine.overall_SU_ML</td> <td>0.0740</td> </tr> <tr> <td>_refine.overall_SU_B</td> <td>2.3210</td> </tr> <tr> <td>_refine.solvent_model_details</td> <td>MASK</td> </tr> <tr> <td>_refine.pdbx_solvent_vdw_probe_radii</td> <td>1.2000</td> </tr> <tr> <td>_refine.pdbx_solvent_ion_probe_radii</td> <td>0.8000</td> </tr> <tr> <td>_refine.pdbx_solvent_shrinkage_radii</td> <td>0.8000</td> </tr> <tr> <td>_refine.pdbx_method_to_determine_struct</td> <td>'MOLECULAR REPLACEMENT'</td> </tr> <tr> <td>_refine.pdbx_stereochemistry_target_values</td> <td>'MAXIMUM LIKELIHOOD'</td> </tr> <tr> <td>_refine.B_iso_max</td> <td>135.070</td> </tr> <tr> <td>_refine.B_iso_min</td> <td>19.500</td> </tr> <tr> <td>_refine.pdbx_diffrn_id</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_shell.html" target="_blank">_refine_ls_shell</a></td> <td>REMARK 3</td> <td>Details about the results of the least-squares refinement broken down into shells of resolution.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="15">loop_</td></tr> <tr><td colspan="15">_refine_ls_shell.d_res_high</td></tr> <tr><td colspan="15">_refine_ls_shell.d_res_low</td></tr> <tr><td colspan="15">_refine_ls_shell.pdbx_total_number_of_bins_used</td></tr> <tr><td colspan="15">_refine_ls_shell.percent_reflns_obs</td></tr> <tr><td colspan="15">_refine_ls_shell.number_reflns_R_work</td></tr> <tr><td colspan="15">_refine_ls_shell.R_factor_all</td></tr> <tr><td colspan="15">_refine_ls_shell.R_factor_R_work</td></tr> <tr><td colspan="15">_refine_ls_shell.R_factor_R_free</td></tr> <tr><td colspan="15">_refine_ls_shell.percent_reflns_R_free</td></tr> <tr><td colspan="15">_refine_ls_shell.number_reflns_R_free</td></tr> <tr><td colspan="15">_refine_ls_shell.R_factor_R_free_error</td></tr> <tr><td colspan="15">_refine_ls_shell.number_reflns_all</td></tr> <tr><td colspan="15">_refine_ls_shell.number_reflns_obs</td></tr> <tr><td colspan="15">_refine_ls_shell.redundancy_reflns_obs</td></tr> <tr><td colspan="15">_refine_ls_shell.pdbx_refine_id</td></tr> <tr> <td>2.500</td> <td>2.6316</td> <td>7</td> <td>97.0</td> <td>4166</td> <td>.</td> <td>0.4102</td> <td>0.4078</td> <td>.</td> <td>135</td> <td>.</td> <td>4301</td> <td>4301</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>2.6316</td> <td>2.7964</td> <td>7</td> <td>100.0</td> <td>4242</td> <td>.</td> <td>0.3417</td> <td>0.3548</td> <td>.</td> <td>156</td> <td>.</td> <td>4398</td> <td>4398</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>2.7964</td> <td>3.0123</td> <td>7</td> <td>100.0</td> <td>4332</td> <td>.</td> <td>0.2683</td> <td>0.3923</td> <td>.</td> <td>113</td> <td>.</td> <td>4445</td> <td>4445</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>3.0123</td> <td>3.3153</td> <td>7</td> <td>100.0</td> <td>4285</td> <td>.</td> <td>0.2135</td> <td>0.2780</td> <td>.</td> <td>158</td> <td>.</td> <td>4443</td> <td>4443</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>3.3153</td> <td>3.7947</td> <td>7</td> <td>98.0</td> <td>4266</td> <td>.</td> <td>0.2193</td> <td>0.2524</td> <td>.</td> <td>137</td> <td>.</td> <td>4403</td> <td>4403</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>3.7947</td> <td>4.7796</td> <td>7</td> <td>99.0</td> <td>4312</td> <td>.</td> <td>0.1696</td> <td>0.2265</td> <td>.</td> <td>156</td> <td>.</td> <td>4468</td> <td>4468</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> <tr> <td>4.7796</td> <td>39.7236</td> <td>7</td> <td>100.0</td> <td>4512</td> <td>.</td> <td>0.1794</td> <td>0.1675</td> <td>.</td> <td>160</td> <td>.</td> <td>4672</td> <td>4672</td> <td>.</td> <td>'X-RAY DIFFRACTION'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_restr.html" target="_blank">_refine_ls_restr</a></td> <td>REMARK 3</td> <td>Details about the restraints applied to various classes of parameters during the least-squares refinement.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li>The following PDB to PDB/mmCIF Data Item Correspondences provide description of the restraint types: <a href="http://mmcif.wwpdb.org/docs/pdb_to_pdbx_correspondences.html" target="_blank"> http://mmcif.wwpdb.org/docs/pdb_to_pdbx_correspondences.html</a> </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="7">loop_</td></tr> <tr><td colspan="7">_refine_ls_restr.pdbx_refine_id</td></tr> <tr><td colspan="7">_refine_ls_restr.type</td></tr> <tr><td colspan="7">_refine_ls_restr.number</td></tr> <tr><td colspan="7">_refine_ls_restr.dev_ideal</td></tr> <tr><td colspan="7">_refine_ls_restr.dev_ideal_target</td></tr> <tr><td colspan="7">_refine_ls_restr.weight</td></tr> <tr><td colspan="7">_refine_ls_restr.pdbx_restraint_function</td></tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_bond_refined_d</td> <td>3714</td> <td>0.048</td> <td>0.025</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_bond_other_d</td> <td>2730</td> <td>0.001</td> <td>0.015</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_angle_refined_deg</td> <td>3919</td> <td>1.717</td> <td>1.662</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_angle_other_deg</td> <td>6334</td> <td>1.410</td> <td>1.601</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_dihedral_angle_1_deg</td> <td>355</td> <td>6.689</td> <td>5.000</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_dihedral_angle_2_deg</td> <td>169</td> <td>29.721</td> <td>21.361</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_dihedral_angle_3_deg</td> <td>545</td> <td>14.366</td> <td>15.000</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_dihedral_angle_4_deg</td> <td>26</td> <td>24.117</td> <td>15.000</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_chiral_restr</td> <td>357</td> <td>0.088</td> <td>0.200</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_gen_planes_refined</td> <td>3323</td> <td>0.009</td> <td>0.020</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_gen_planes_other</td> <td>705</td> <td>0.001</td> <td>0.020</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_mcbond_it</td> <td>1792</td> <td>3.161</td> <td>3.442</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_mcbond_other</td> <td>1753</td> <td>3.149</td> <td>3.416</td> <td>?</td> <td>?</td> </tr> <tr> <td>'X-RAY DIFFRACTION'</td> <td>r_mcangle_it</td> <td>1735</td> <td>4.416</td> <td>5.214</td> <td>?</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v5_next.dic/Categories/pdbx_initial_refinement_model.html" target="_blank">_pdbx_initial_refinement_model</a></td> <td>N/A</td> <td>The starting model(s) used in structure determination.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_initial_refinement_model.id</td> <td>1</td> </tr> <tr> <td>_pdbx_initial_refinement_model.entity_id_list</td> <td>1</td> </tr> <tr> <td>_pdbx_initial_refinement_model.type</td> <td>'experimental model'</td> </tr> <tr> <td>_pdbx_initial_refinement_model.source_name</td> <td>PDB</td> </tr> <tr> <td>_pdbx_initial_refinement_model.accession_code</td> <td>6HA3</td> </tr> <tr> <td>_pdbx_initial_refinement_model.details</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Crystallographic and Coordinate Transformation Section</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/symmetry.html" target="_blank">_symmetry</a></td> <td>CRYST1</td> <td>Details about the space group symmetry.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_symmetry.entry_id</td> <td>8VCW</td> </tr> <tr> <td>_symmeetry.cell_setting</td> <td>?</td> </tr> <tr> <td>_symmetry.Int_Tables_number</td> <td>19</td> </tr> <tr> <td>_symmetry.space_group_name_Hall</td> <td>?</td> </tr> <tr> <td>_symmetry.space_group_name_H-M</td> <td>'P 21 21 21'</td> </tr> <tr> <td>_symmeetry.pdbx_full_space_group_name_H-M</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/cell.html" target="_blank">_cell</a></td> <td>CRYST1</td> <td>Details about the crystallographic cell parameters.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_cell.angle_alpha</td> <td>90.00</td> </tr> <tr> <td>_cell.angle_beta</td> <td>90.00</td> </tr> <tr> <td>_cell.angle_gamma</td> <td>90.00</td> </tr> <tr> <td>_cell.entry_id</td> <td>8VCW</td> </tr> <tr> <td>_cell.length_a</td> <td>38.209</td> </tr> <tr> <td>_cell.length_b</td> <td>50.7776</td> </tr> <tr> <td>_cell.length_c</td> <td>161.878</td> </tr> <tr> <td>_cell.Z_PDB</td> <td>4</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_sites.html" target="_blank">_atom_sites</a></td> <td>SCALE</td> <td>Details about the matrix used to transform fractional coordinates to Cartesian coordinates.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_atom_sites.entry_id</td> <td>8VCW</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[1][1]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[1][2]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[1][3]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[2][1]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[2][2]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[2][3]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[3][1]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[3][2]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_matrix[3][3]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_vector[1]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_vector[2]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cartn_transf_vector[3]</td> <td>?</td> </tr> <tr> <td>_atom_sites.Cart_transform_axes</td> <td>?</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[1][1]</td> <td>0.026172</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[1][2]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[1][3]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[2][1]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[2][2]</td> <td>0.019694</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[2][3]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[3][1]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[3][2]</td> <td>0.000000</td> </tr> <tr> <td>_atom_sites.fract_transf_matrix[3][3]</td> <td>0.006177</td> </tr> <tr> <td>_atom_sites.fract_transf_vector[1]</td> <td>0.00000</td> </tr> <tr> <td>_atom_sites.fract_transf_vector[2]</td> <td>0.00000</td> </tr> <tr> <td>_atom_sites.fract_transf_vector[3]</td> <td>0.00000</td> </tr> </table> </div> </div> <div id="3dem" class="card parent"> <div class="card-header"> <h2>Information Specific To Electron Microscopy (3DEM)</h2> </div> <div class="card-body"> <p class="subheading">Sample Description</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly.html" target="_blank">_em_entity_assembly</a></td> <td>REMARK 245</td> <td>Details about each component of the complex.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li>An isolated protein would be classified in _em_entity_assembly.type as "COMPLEX". The other categories refer to large-scale samples, such as "CELL", "VIRUS", etc.</li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_entity_assembly.id</td> <td>1</td> </tr> <tr> <td>_em_entity_assembly.parent_id</td> <td>0</td> </tr> <tr> <td>_em_entity_assembly.source</td> <td>RECOMBINANT</td> </tr> <tr> <td>_em_entity_assembly.type</td> <td>COMPLEX</td> </tr> <tr> <td>_em_entity_assembly.name</td> <td>'Core tetramer assembly (p2) of the phiPA3 bacteriophage PhuN protein'</td> </tr> <tr> <td>_em_entity_assembly.details</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly.synonym</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly.oligomeric_details</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly.entity_id_list</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_molwt.html" target="_blank">_em_entity_assembly_molwt</a></td> <td>N/A</td> <td>Details about the molecular weight of an assembly component of the sample.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_em_entity_assembly_molwt.entity_assembly_id</td></tr> <tr><td colspan="4">_em_entity_assembly_molwt.id</td></tr> <tr><td colspan="4">_em_entity_assembly_molwt.units</td></tr> <tr><td colspan="4">_em_entity_assembly_molwt.value</td></tr> <tr> <td>1</td> <td>1</td> <td>MEGADALTONS</td> <td>30.5</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_naturalsource.html" target="_blank">_em_entity_assembly_naturalsource</a></td> <td>N/A</td> <td>Details about the natural source for EM assemblies and assembly components.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_entity_assembly_naturalsource.cell</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.cellular_location</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.entity_assembly_id</td> <td>1</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.id</td> <td>2</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.ncbi_tax_id</td> <td>998086</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.organism</td> <td>'Pseudomonas phage PhiPA3'</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.organelle</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.organ</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.strain</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_naturalsource.tissue</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_recombinant.html" target="_blank">_em_entity_assembly_recombinant</a></td> <td>N/A</td> <td>Details about the recombinant expression of the assembly or assembly component.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_entity_assembly_recombinant.cell</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_recombinant.entity_assembly_id</td> <td>1</td> </tr> <tr> <td>_em_entity_assembly_recombinant.id</td> <td>2</td> </tr> <tr> <td>_em_entity_assembly_recombinant.ncbi_tax_id</td> <td>562</td> </tr> <tr> <td>_em_entity_assembly_recombinant.organism</td> <td>'Escherichia coli'</td> </tr> <tr> <td>_em_entity_assembly_recombinant.plasmid</td> <td>?</td> </tr> <tr> <td>_em_entity_assembly_recombinant.strain</td> <td>'BL21 Star (DE3)pLysS'</td> </tr> </table> <hr> <p class="subheading">EM Experiment</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_experiment.html" target="_blank">_em_experiment</a></td> <td>REMARK 245</td> <td>High-level classification of the EM experiment.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_experiment.entry_id</td> <td>8FNE</td> </tr> <tr> <td>_em_experiment.id</td> <td>1</td> </tr> <tr> <td>_em_experiment.reconstruction_method</td> <td>'SINGLE PARTICLE'</td> </tr> <tr> <td>_em_experiment.aggregation_state</td> <td>'2D ARRAY'</td> </tr> <tr> <td>_em_experiment.entity_assembly_id</td> <td>1</td> </tr> </table> <hr> <p class="subheading">Sample preparation</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_specimen.html" target="_blank">_em_specimen</a></td> <td>REMARK 245</td> <td>Details about specimens prepared for imaging by electron microscopy.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_specimen.concentration</td> <td>?</td> </tr> <tr> <td>_em_specimen.details</td> <td>?</td> </tr> <tr> <td>_em_specimen.embedding_applied</td> <td>NO</td> </tr> <tr> <td>_em_specimen.experiment_id</td> <td>1</td> </tr> <tr> <td>_em_specimen.id</td> <td>1</td> </tr> <tr> <td>_em_specimen.shadowing_applied</td> <td>NO</td> </tr> <tr> <td>_em_specimen.staining_applied</td> <td>NO</td> </tr> <tr> <td>_em_specimen.vitrification_applied</td> <td>YES</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_buffer.html" target="_blank">_em_buffer</a></td> <td>REMARK 245</td> <td>Details of the sample buffer.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_buffer.id</td> <td>1</td> </tr> <tr> <td>_em_buffer.specimen_id</td> <td>1</td> </tr> <tr> <td>_em_buffer.name</td> <td>?</td> </tr> <tr> <td>_em_buffer.details</td> <td>'0.25 complete Protease Inhibitor Tablet also included'</td> </tr> <tr> <td>_em_buffer.pH</td> <td>6.5</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_buffer_component.html" target="_blank">_em_buffer_component</a></td> <td>N/A</td> <td>Details of the sample buffer components.</td> </tr> </table> <p class="example">Example:</p> <table class="example table"> <tr><td colspan="6">loop_</td></tr> <tr><td colspan="6">_em_buffer_component.buffer_id</td></tr> <tr><td colspan="6">_em_buffer_component.concentration</td></tr> <tr><td colspan="6">_em_buffer_component.concentration_units</td></tr> <tr><td colspan="6">_em_buffer_component.formula</td></tr> <tr><td colspan="6">_em_buffer_component.id</td></tr> <tr><td colspan="6">_em_buffer_component.name</td></tr> <tr> <td>1</td> <td>20</td> <td>mM</td> <td>?</td> <td>1</td> <td>BisTrisPropane</td> </tr> <tr> <td>1</td> <td>150</td> <td>mM</td> <td>?</td> <td>2</td> <td>'Sodium Chloride'</td> </tr> <tr> <td>1</td> <td>1</td> <td>mM</td> <td>?</td> <td>3</td> <td>DTT</td> </tr> <tr> <td>1</td> <td>1</td> <td>mM</td> <td>?</td> <td>4</td> <td>EDTA</td> </tr> <tr> <td>1</td> <td>2</td> <td>mM</td> <td>?</td> <td>5</td> <td>'Magnesium Chloride'</td> </tr> <tr> <td>1</td> <td>1</td> <td>mM</td> <td>?</td> <td>6</td> <td>ATP</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_staining.html" target="_blank">_em_staining</a></td> <td>N/A</td> <td>Details about the staining procedure used in the specimen preparation.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_staining.id</td> <td>1</td> </tr> <tr> <td>_em_staining.specimen_id</td> <td>1</td> </tr> <tr> <td>_em_staining.material</td> <td>'Uranyl Acetate'</td> </tr> <tr> <td>_em_staining.type</td> <td>NEGATIVE</td> </tr> <tr> <td>_em_staining.details</td> <td>'Negatively stained EM specimens were prepared using a carbon-sandwich technique and uranyl-acetate stain.'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_embedding.html" target="_blank">_em_embedding</a></td> <td>N/A</td> <td>Details about the embedding procedure used in the specimen preparation.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_embedding.details</td> <td>'3% trehalose'</td> </tr> <tr> <td>_em_embedding.id</td> <td>1</td> </tr> <tr> <td>_em_embedding.material</td> <td>trehalose</td> </tr> <tr> <td>_em_embedding.specimen_id</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_shadowing.html" target="_blank">_em_shadowing</a></td> <td>N/A</td> <td>Details about the shadowing of an EM specimen.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_shadowing.id</td> <td>1</td> </tr> <tr> <td>_em_shadowing.specimen_id</td> <td>1</td> </tr> <tr> <td>_em_shadowing.angle</td> <td>45</td> </tr> <tr> <td>_em_shadowing.thickness</td> <td>3</td> </tr> <tr> <td>_em_shadowing.material</td> <td>Platinum</td> </tr> <tr> <td>_em_shadowing.details</td> <td>'shadowing was used to create a platinum replica'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_sample_support.html" target="_blank">_em_sample_support</a></td> <td>REMARK 245</td> <td>Details of the electron microscope grid type, grid support film and pretreatment of the whole before sample is applied.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_sample_support.id</td> <td>1</td> </tr> <tr> <td>_em_sample_support.film_material</td> <td>'HOLEY CARBON'</td> </tr> <tr> <td>_em_sample_support.grid_material</td> <td>COPPER</td> </tr> <tr> <td>_em_sample_support.grid_mesh_size</td> <td>400</td> </tr> <tr> <td>_em_sample_support.details</td> <td>'GLOW DISCHARGED 120 seconds'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_support_film.html" target="_blank">_em_support_film</a></td> <td>N/A</td> <td>Describes films supporting the specimen.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_support_film.id</td> <td>1</td> </tr> <tr> <td>_em_support_film.material</td> <td>CARBON</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_grid_pretreatment.html" target="_blank">_em_grid_pretreatment</a></td> <td>N/A</td> <td>Describes glow discharge pretreatment for an EM grid.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_grid_pretreatment.id</td> <td>1</td> </tr> <tr> <td>_em_grid_pretreatment.sample_support_id</td> <td>1</td> </tr> <tr> <td>_em_grid_pretreatment.type</td> <td>'GLOW DISCHARGE'</td> </tr> <tr> <td>_em_grid_pretreatment.time</td> <td>12</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_vitrification.html" target="_blank">_em_vitrification</a></td> <td>REMARK 245</td> <td>Details about the method and cryogen used in rapid freezing of the sample on the grid prior to its insertion in the electron microscope.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_vitrification.entry_id</td> <td>8FNE</td> </tr> <tr> <td>_em_vitrification.id</td> <td>1</td> </tr> <tr> <td>_em_vitrification.specimen_id</td> <td>1</td> </tr> <tr> <td>_em_vitrification.cryogen_name</td> <td>ETHANE</td> </tr> <tr> <td>_em_vitrification.humidity</td> <td>100</td> </tr> <tr> <td>_em_vitrification.temp</td> <td>?</td> </tr> <tr> <td>_em_vitrification.chamber_temperature</td> <td>283.15</td> </tr> <tr> <td>_em_vitrification.instrument</td> <td>'FEI VITROBOT MARK IV'</td> </tr> <tr> <td>_em_vitrification.method</td> <td>?</td> </tr> <tr> <td>_em_vitrification.time_resolved_state</td> <td>?</td> </tr> <tr> <td>_em_vitrification.citation_id</td> <td>?</td> </tr> <tr> <td>_em_vitrification.details</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Imaging</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_imaging.html" target="_blank">_em_imaging</a></td> <td>REMARK 245</td> <td>Details about the parameters used in imaging the sample in the electron microscope.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_imaging.entry_id</td> <td>8FNE</td> </tr> <tr> <td>_em_imaging.id</td> <td>1</td> </tr> <tr> <td>_em_imaging.microscope_model</td> <td>'FEI TITAN KRIOS'</td> </tr> <tr> <td>_em_imaging.specimen_holder_type</td> <td>?</td> </tr> <tr> <td>_em_imaging.specimen_holder_model</td> <td>'FEI TITAN KRIOS AUTOGRID HOLDER'</td> </tr> <tr> <td>_em_imaging.accelerating_voltage</td> <td>300</td> </tr> <tr> <td>_em_imaging.illumination_mode</td> <td>'FLOOD BEAM'</td> </tr> <tr> <td>_em_imaging.mode</td> <td>'BRIGHT FIELD'</td> </tr> <tr> <td>_em_imaging.nominal_cs</td> <td>2.7</td> </tr> <tr> <td>_em_imaging.nominal_defocus_min</td> <td>800</td> </tr> <tr> <td>_em_imaging.nominal_defocus_max</td> <td>2500</td> </tr> <tr> <td>_em_imaging.nominal_magnification</td> <td>105000</td> </tr> <tr> <td>_em_imaging.electron_source</td> <td>'FIELD EMISSION GUN'</td> </tr> <tr> <td>_em_imaging.specimen_id</td> <td>1</td> </tr> <tr> <td>_em_imaging.cryogen</td> <td>NITROGEN</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_scans.html" target="_blank">_em_image_scans</a></td> <td>REMARK 245</td> <td>Details of the image scanning device (microdensitometer) and parameters for digitization of the image.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_image_scans.entry_id</td> <td>1DYL</td> </tr> <tr> <td>_em_image_scans.id</td> <td>2</td> </tr> <tr> <td>_em_image_scans.number_digital_images</td> <td>48</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_tomography.html" target="_blank">_em_tomography</a></td> <td>N/A</td> <td>Microscopy parameters only relevant for tomography.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_tomography.id</td> <td>1</td> </tr> <tr> <td>_em_tomography.imaging_id</td> <td>1</td> </tr> <tr> <td>_em_tomography.dual_tilt_axis_rotation</td> <td>90.0</td> </tr> <tr> <td>_em_tomography.axis1_angle_increment</td> <td>2</td> </tr> <tr> <td>_em_tomography.axis1_min_angle</td> <td>-70.00</td> </tr> <tr> <td>_em_tomography.axis1_max_angle</td> <td>70.0</td> </tr> <tr> <td>_em_tomography.axis2_angle_increment</td> <td>2</td> </tr> <tr> <td>_em_tomography.axis2_min_angle</td> <td>-70.0</td> </tr> <tr> <td>_em_tomography.axis2_max_angle</td> <td>70.0</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_imaging_optics.html" target="_blank">_em_imaging_optics</a></td> <td>N/A</td> <td>Description of a few specialist optics apparatus.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_imaging_optics.id</td> <td>1</td> </tr> <tr> <td>_em_imaging_optics.imaging_id</td> <td>1</td> </tr> <tr> <td>_em_imaging_optics.chr_aberration_corrector</td> <td>'CEOS manufactured Cc corrector'</td> </tr> <tr> <td>_em_imaging_optics.energyfilter_lower</td> <td>0</td> </tr> <tr> <td>_em_imaging_optics.energyfilter_upper</td> <td>15</td> </tr> <tr> <td>_em_imaging_optics.energyfilter_name</td> <td>FEI</td> </tr> <tr> <td>_em_imaging_optics.phase_plate</td> <td>?</td> </tr> <tr> <td>_em_imaging_optics.sph_aberration_corrector</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_focused_ion_beam.html" target="_blank">_em_focused_ion_beam</a></td> <td>N/A</td> <td>Description of sectioning by focused_ion_beam.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td>No example available</td></tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_recording.html" target="_blank">_em_image_recording</a></td> <td>REMARK 245</td> <td>Details of the image recording (either film/microdensitometer or electronic densitometer) and parameters for image digitization.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_image_recording.average_exposure_time</td> <td>?</td> </tr> <tr> <td>_em_image_recording.avg_electron_dose_per_subtomogram</td> <td>?</td> </tr> <tr> <td>_em_image_recording.avg_electron_dose_per_image</td> <td>67</td> </tr> <tr> <td>_em_image_recording.details</td> <td>?</td> </tr> <tr> <td>_em_image_recording.detector_mode</td> <td>?</td> </tr> <tr> <td>_em_image_recording.film_or_detector_model</td> <td>'GATAN K3 BIOQUANTUM (6k x 4k)'</td> </tr> <tr> <td>_em_image_recording.id</td> <td>1</td> </tr> <tr> <td>_em_image_recording.imaging_id</td> <td>1</td> </tr> <tr> <td>_em_image_recording.num_diffraction_images</td> <td>?</td> </tr> <tr> <td>_em_image_recording.num_grids_imaged</td> <td>?</td> </tr> <tr> <td>_em_image_recording.num_real_images</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Reconstruction</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_reconstruction.html" target="_blank">_em_3d_reconstruction</a></td> <td> <ul> <li>REMARK 3</li> <li>REMARK 245</li> </ul> </td> <td>Details of the 3D reconstruction procedure from 2D projections.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_3d_reconstruction.entry_id</td> <td>8FNE</td> </tr> <tr> <td>_em_3d_reconstruction.id</td> <td>1</td> </tr> <tr> <td>_em_3d_reconstruction.method</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.algorithm</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.citation_id</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.details</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.resolution</td> <td>3.9</td> </tr> <tr> <td>_em_3d_reconstruction.resolution_method</td> <td>'FSC 0.143 CUT-OFF'</td> </tr> <tr> <td>_em_3d_reconstruction.magnification_calibration</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.nominal_pixel_size</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.actual_pixel_size</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.num_particles</td> <td>29303</td> </tr> <tr> <td>_em_3d_reconstruction.euler_angles_details</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.num_class_averages</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.refinement_type</td> <td>?</td> </tr> <tr> <td>_em_3d_reconstruction.image_processing_id</td> <td>1</td> </tr> <tr> <td>_em_3d_reconstruction.symmetry_type</td> <td>POINT</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_particle_selection.html" target="_blank">_em_particle_selection</a></td> <td>N/A</td> <td>Details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_particle_selection.id <td>1</td> </tr> <tr> <td>_em_particle_selection.image_processing_id</td> <td>1</td> </tr> <tr> <td>_em_particle_selection.num_particles_selected</td> <td>5267</td> </tr> <tr> <td>_em_particle_selection.method</td> <td>'INTERACTIVE'</td> </tr> <tr> <td>_em_particle_selection.details</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_processing.html" target="_blank">_em_image_processing</a></td> <td>N/A</td> <td>Details of the EM image processing procedure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_image_processing.id</td> <td>1</td> </tr> <tr> <td>_em_image_processing.image_recording_id</td> <td>1</td> </tr> <tr> <td>_em_image_processing.details</td> <td>'The selected images were high-pass filtered and normalized'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_ctf_correction.html" target="_blank">_em_ctf_correction</a></td> <td>N/A</td> <td>Description of the Contrast Transfer Function (CTF) correction.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_ctf_correction.details</td> <td>?</td> </tr> <tr> <td>_em_ctf_correction.id</td> <td>1</td> </tr> <tr> <td>_em_ctf_correction.em_image_processing_id</td> <td>1</td> </tr> <tr> <td>_em_ctf_correction.type</td> <td>'PHASE FLIPPING ONLY'</td> </tr> </table> <hr> <p class="subheading">Symmetry</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_helical_entity.html" target="_blank">_em_helical_entity</a></td> <td>N/A</td> <td>Details for a helical or filament type of assembly component.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_helical_entity.id</td> <td>1</td> </tr> <tr> <td>_em_helical_entity.image_processing_id</td> <td>1</td> </tr> <tr> <td>_em_helical_entity.details</td> <td>?</td> </tr> <tr> <td>_em_helical_entity.axial_symmetry</td> <td>C2</td> </tr> <tr> <td>_em_helical_entity.angular_rotation_per_subunit</td> <td>-0.782</td> </tr> <tr> <td>_em_helical_entity.axial_rise_per_subunit</td> <td>4.763</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_helical_symmetry.html" target="_blank">_pdbx_helical_symmetry</a></td> <td>N/A</td> <td>Details about the helical symmetry group associated with this entry.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_helical_symmetry.entry_id</td> <td>'1ABC'</td> </tr> <tr> <td>_pdbx_helical_symmetry.number_of_operations</td> <td>35</td> </tr> <tr> <td>_pdbx_helical_symmetry.rotation_per_n_subunits</td> <td>131.84</td> </tr> <tr> <td>_pdbx_helical_symmetry.rise_per_n_subunits</td> <td>6.10</td> </tr> <tr> <td>_pdbx_helical_symmetry.n_subunits_divisor</td> <td>1</td> </tr> <tr> <td>_pdbx_helical_symmetry.dyad_axis</td> <td>no</td> </tr> <tr> <td>_pdbx_helical_symmetry.circular_symmetry</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_single_particle_entity.html" target="_blank">_em_single_particle_entity</a></td> <td>N/A</td> <td>Details of the enforced symmetry for a single particle entity type.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_single_particle_entity.entry_id</td> <td>8GA0</td> </tr> <tr> <td>_em_single_particle_entity.id</td> <td>1</td> </tr> <tr> <td>_em_single_particle_entity.image_processing_id</td> <td>1</td> </tr> <tr> <td>_em_single_particle_entity.point_symmetry</td> <td>C1</td> </tr> </table> <hr> <p class="subheading">Fitting</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_fitting.html" target="_blank">_em_3d_fitting</a></td> <td>REMARK 3</td> <td>Details of the method of fitting atomic coordinates from a coordinate file into a 3d-em volume map file.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_3d_fitting.id</td> <td>1</td> </tr> <tr> <td>_em_3d_fitting.entry_id</td> <td>8FNE</td> </tr> <tr> <td>_em_3d_fitting.method</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting.target_criteria</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting.details</td> <td>'The initial model was generated using AlphaFold based on sequence alone.'</td> </tr> <tr> <td>_em_3d_fitting.overall_b_value</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting.ref_space</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting.ref_protocol</td> <td>'FLEXIBLE FIT'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_fitting_list.html" target="_blank">_em_3d_fitting_list</a></td> <td>N/A</td> <td>Details of the initial model used in fitting.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_em_3d_fitting_list.id</td> <td>1</td> </tr> <tr> <td>_em_3d_fitting_list.3d_fitting_id</td> <td>1</td> </tr> <tr> <td>_em_3d_fitting_list.pdb_entry_id</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.pdb_chain_id</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.pdb_chain_residue_range</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.details</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.chain_id</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.chain_residue_range</td> <td>?</td> </tr> <tr> <td>_em_3d_fitting_list.source_name</td> <td>AlphaFold</td> </tr> <tr> <td>_em_3d_fitting_list.type</td> <td>'in silico model'</td> </tr> <tr> <td>_em_3d_fitting_list.accession_code</td> <td>?</td> </tr> </table> <hr> <p class="subheading">Software</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_software.html" target="_blank">_em_software</a></td> <td>REMARK 3</td> <td>Details of the software that was used for data collection, data processing, data analysis, structure calculations and refinement.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="8">loop_</td></tr> <tr><td colspan="8">_em_software.category</td></tr> <tr><td colspan="8">_em_software.details</td></tr> <tr><td colspan="8">_em_software.id</td></tr> <tr><td colspan="8">_em_software.image_processing_id</td></tr> <tr><td colspan="8">_em_software.fitting_id</td></tr> <tr><td colspan="8">_em_software.imaging_id</td></tr> <tr><td colspan="8">_em_software.name</td></tr> <tr><td colspan="8">_em_software.version</td></tr> <tr> <td>'PARTICLE SELECTION'</td> <td>?</td> <td>1</td> <td>1</td> <td>?</td> <td>?</td> <td>cryoSPARC</td> <td>v2.15.0</td> </tr> <tr> <td>'PARTICLE SELECTION'</td> <td>?</td> <td>2</td> <td>1</td> <td>?</td> <td>?</td> <td>cryoSPARC</td> <td>v3.3.1</td> </tr> <tr> <td>'PARTICLE SELECTION'</td> <td>?</td> <td>3</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'IMAGE ACQUISITION'</td> <td>?</td> <td>4</td> <td>?</td> <td>?</td> <td>1</td> <td>SerialEM</td> <td>v.3.6-v.3.8</td> </tr> <tr> <td>MASKING</td> <td>?</td> <td>5</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'CTF CORRECTION'</td> <td>?</td> <td>6</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'LAYERLINE INDEXING'</td> <td>?</td> <td>7</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'DIFFRACTION INDEXING'</td> <td>?</td> <td>8</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'MODEL FITTING'</td> <td>RosettaRelax</td> <td>9</td> <td>?</td> <td>1</td> <td>?</td> <td>Rosetta</td> <td>?</td> </tr> <tr> <td>'MODEL FITTING'</td> <td>?</td> <td>10</td> <td>?</td> <td>1</td> <td>?</td> <td>'UCSF ChimeraX'</td> <td>?</td> </tr> <tr> <td>'MODEL FITTING'</td> <td>?</td> <td>11</td> <td>?</td> <td>1</td> <td>?</td> <td>'UCSF Chimera'</td> <td>?</td> </tr> <tr> <td>OTHER</td> <td>?</td> <td>12</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'IMAGE ACQUISITION'</td> <td>?</td> <td>13</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'MODEL REFINEMENT'</td> <td>RosettaRefine</td> <td>14</td> <td>?</td> <td>1</td> <td>?</td> <td>Rosetta</td> <td>?</td> </tr> <tr> <td>'MODEL REFINEMENT'</td> <td>?</td> <td>15</td> <td>?</td> <td>1</td> <td>?</td> <td>ISOLDE</td> <td>1.2.1</td> </tr> <tr> <td>'INITIAL EULER ASSIGNMENT'</td> <td>'Ab-Initio Reconstruction'</td> <td>16</td> <td>1</td> <td>?</td> <td>?</td> <td>cryoSPARC</td> <td>v2.15.0</td> </tr> <tr> <td>'INITIAL EULER ASSIGNMENT'</td> <td>?</td> <td>17</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>'FINAL EULER ASSIGNMENT'</td> <td>?</td> <td>18</td> <td>1</td> <td>?</td> <td>?</td> <td>cisTEM</td> <td>1.0.0-beta</td> </tr> <tr> <td>'FINAL EULER ASSIGNMENT'</td> <td>?</td> <td>19</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>CLASSIFICATION</td> <td>?</td> <td>20</td> <td>1</td> <td>?</td> <td>?</td> <td>cisTEM</td> <td>1.0.0-beta</td> </tr> <tr> <td>CLASSIFICATION</td> <td>?</td> <td>21</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> <tr> <td>RECONSTRUCTION</td> <td>?</td> <td>22</td> <td>1</td> <td>?</td> <td>?</td> <td>?</td> <td>?</td> </tr> </table> </div> </div> <div id="nmr" class="card parent"> <div class="card-header"> <h2>Information Specific To Nuclear Magnetic Resonance (NMR)</h2> </div> <div class="card-body"> <p class="subheading">Ensemble Description</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_ensemble.html" target="_blank">_pdbx_nmr_ensemble</a></td> <td>REMARK 210</td> <td>Describes the ensemble of deposited structures.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_ensemble.entry_id</td> <td>8COO</td> </tr> <tr> <td>_pdbx_nmr_ensemble.conformers_calculated_total_number</td> <td>40</td> </tr> <tr> <td>_pdbx_nmr_ensemble.conformers_submitted_total_number</td> <td>20</td> </tr> <tr> <td>_pdbx_nmr_ensemble.conformer_selection_criteria</td> <td>'structures with the lowest energy'</td> </tr> <tr> <td>_pdbx_nmr_ensemble.representative_conformer</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.average_constraints_per_residue</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.average_constraint_violations_per_residue</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.maximum_distance_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.average_distance_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.distance_constraint_violation_method</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_representative.html" target="_blank">_pdbx_nmr_representative</a></td> <td>REMARK 210</td> <td>Describes selection of the representative structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_representative.entry_id</td> <td>8COO</td> </tr> <tr> <td>_pdbx_nmr_representative.conformer_id</td> <td>1</td> </tr> <tr> <td>_pdbx_nmr_representative.selection_criteria</td> <td>'lowest energy'</td> </tr> </table> <hr> <p class="subheading">Sample Preparation</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_sample_details.html" target="_blank">_pdbx_nmr_sample_details</a></td> <td>REMARK 210</td> <td>Complete description of each NMR sample, including the solvent system used.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_sample_details.solution_id</td> <td>1</td> </tr> <tr> <td>_pdbx_nme_sample_details.contents</td> <td>'300 uM [U-100% 13C; U-100% 15N] sample 1, 95% H2O/5% D2O'</td> </tr> <tr> <td>_pdbx_nmr_sample_details.solvent_system</td> <td>'95% H2O/5% D2O'</td> </tr> <tr> <td>_pdbx_nmr_sample_details.label</td> <td>13C15N_sample</td> </tr> <tr> <td>_pdbx_nmr_sample_details.type</td> <td>solution</td> </tr> <tr> <td>_pdbx_nmr_sample_details.details</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl_sample.html" target="_blank">_pdbx_nmr_exptl_sample</a></td> <td>N/A</td> <td>The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_exptl_sample.solution_id</td> <td>1</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample.component</td> <td>'sample 1'</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample.concentration</td> <td>300</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample.concentration_range</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample.concentration_units</td> <td>uM</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample.isotopic_labeling</td> <td>'[U-100% 13C; U-100% 15N]'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl_sample_conditions.html" target="_blank">_pdbx_nmr_exptl_sample_conditions</a></td> <td>REMARK 210</td> <td>The experimental conditions used for each sample. Each set of conditions is identified by a numerical code.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_exptl_sample_conditions.conditions_id</td> <td>1</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.temperature</td> <td>310</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pressure_units</td> <td>atm</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pressure</td> <td>ambient</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pH</td> <td>6.5</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.ionic_strength</td> <td>0.02</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.details</td> <td>'0.3 mM [U-100% 13C; U-100% 15N]'</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.ionic_strength_err</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.ionic_strength_units</td> <td>'Not defined'</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.label</td> <td>13C15N_sample</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pH_err</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pH_units</td> <td>pH</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.pressure_err</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.temperature_err</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_exptl_sample_conditions.temperature_units</td> <td>K</td> </tr> </table> <hr> <p class="subheading">Data Collection</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_spectrometer.html" target="_blank">_pdbx_nmr_spectrometer</a></td> <td>REMARK 210</td> <td>Details about each spectrometer used to collect data for this deposition.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="6">loop_</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.spectrometer_id</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.model</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.type</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.manufacturer</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.field_strength</td></tr> <tr><td colspan="6">_pdbx_nmr_spectrometer.details</td></tr> <tr> <td>1</td> <td>'AVANCE III'</td> <td>?</td> <td>Bruker</td> <td>600</td> <td>?</td> </tr> <tr> <td>2</td> <td>'AVANCE III'</td> <td>?</td> <td>Bruker</td> <td>850</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl.html" target="_blank">_pdbx_nmr_exptl</a></td> <td>REMARK 210</td> <td>Information on the experiments that were used to generate constraint data.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="6">loop_</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.experiment_id</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.conditions_id</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.solution_id</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.type</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.spectrometer_id</td></tr> <tr><td colspan="6">_pdbx_nmr_exptl.sample_state</td></tr> <tr> <td>1</td> <td>1</td> <td>1</td> <td>'2D 1H-15N HSQC'</td> <td>1</td> <td>isotropic</td> </tr> <tr> <td>2</td> <td>1</td> <td>1</td> <td>'2D 1H-13C HSQC'</td> <td>1</td> <td>isotropic</td> </tr> <tr> <td>3</td> <td>1</td> <td>1</td> <td>'3D 1H-13C NOESY aliphatic'</td> <td>1</td> <td>isotropic</td> </tr> <tr> <td>4</td> <td>1</td> <td>1</td> <td>'3D 1H-15N NOESY'</td> <td>1</td> <td>isotropic</td> </tr> <tr> <td>5</td> <td>1</td> <td>1</td> <td>'2D 1H-1H NOESY'</td> <td>2</td> <td>isotropic</td> </tr> <tr> <td>6</td> <td>1</td> <td>1</td> <td>'2D 1H-1H NOESY'</td> <td>3</td> <td>isotropic</td> </tr> </table> <hr> <p class="subheading">Refinement</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_refine.html" target="_blank">_pdbx_nmr_refine</a></td> <td>REMARK 210</td> <td>Method and details of the refinement of the deposited structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_nmr_refine.entry_id</td> <td>8COO</td> </tr> <tr> <td>_pdbx_nmr_refine.method</td> <td>'torsion angle dynamics'</td> </tr> <tr> <td>_pdbx_nmr_refine.details</td> <td>?</td> </tr> <tr> <td>_pdbx_nmr_refine.software_ordinal</td> <td>1</td> </tr> </table> <hr> <p class="subheading">Software</p> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_software.html" target="_blank">_pdbx_nmr_software</a></td> <td> <ul> <li>REMARK 3</li> <li>REMARK 210</li> </ul> </td> <td>Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="5">loop_</td></tr> <tr><td colspan="5">_pdbx_nmr_software.ordinal</td></tr> <tr><td colspan="5">_pdbx_nmr_software.classification</td></tr> <tr><td colspan="5">_pdbx_nmr_software.name</td></tr> <tr><td colspan="5">_pdbx_nmr_software.version</td></tr> <tr><td colspan="5">_pdbx_nmr_software.authors</td></tr> <tr> <td>1</td> <td>refinement</td> <td>ARIA</td> <td colspan="2">?</td> </tr> <tr> <td colspan="5">;Linge, O'Donoghue and Nilges</td> </tr> <tr> <td colspan="5">;</td> </tr> <tr> <td>2</td> <td>'structure calculation'</td> <td>ARIA</td> <td colspan="2">?</td> </tr> <tr> <td colspan="5">;Linge, O'Donoghue and Nilges</td> </tr> <tr> <td colspan="5">;</td> </tr> <tr> <td>3</td> <td>'chemical shift assignment'</td> <td>XEASY</td> <td>?</td> <td>'Bartels et al.'</td> </tr> <tr> <td>4</td> <td>'peak picking'</td> <td>XEASY</td> <td>?</td> <td>'Bartels et al.'</td> </tr> </table> </div> </div> <div id="assembly" class="card parent"> <div class="card-header"> <h2>ASSEMBLY</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly.html" target="_blank">_pdbx_struct_assembly</a></td> <td>REMARK 350</td> <td>Details about the structural elements that form macromolecular assemblies.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_struct_assembly.id</td> <td>1</td> </tr> <tr> <td>_pdbx_struct_assembly.details</td> <td>author_and_software_defined_assembly</td> </tr> <tr> <td>_pdbx_struct_assembly.method_details</td> <td>PISA</td> </tr> <tr> <td>_pdbx_struct_assembly.oligomeric_details</td> <td>dimeric</td> </tr> <tr> <td>_pdbx_struct_assembly.oligomeric_count</td> <td>2</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly_gen.html" target="_blank">_pdbx_struct_assembly_gen</a></td> <td>REMARK 350</td> <td>Details about the generation of each macromolecular assembly.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly_gen.asym_id_list.html" target="_blank">_pdbx_struct_assembly_gen.asym_id_list</a> lists the ASYM_IDs (a unique identifier of each molecule in the model) of all components forming the assembly including ligands excluding water molecules.</li> <li>Ligands are included in the <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_struct_assembly_gen.asym_id_list.html" target="_blank">_pdbx_struct_assembly_gen.asym_id_list</a>.</li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_struct_assembly_gen.assembly_id</td> <td>1</td> </tr> <tr> <td>_pdbx_struct_assembly_gen.oper_expression</td> <td>1,2</td> </tr> <tr> <td>_pdbx_struct_assembly_gen.asym_id_list</td> <td>A,B,C,D</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly_prop.html" target="_blank">_pdbx_struct_assembly_prop</a></td> <td>REMARK 350</td> <td>Details about the calculated total surface area, buried surface area and free energy gain for an assembly.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_pdbx_struct_assembly_prop.biol_id</td></tr> <tr><td colspan="4">_pdbx_struct_assembly_prop.type</td></tr> <tr><td colspan="4">_pdbx_struct_assembly_prop.value</td></tr> <tr><td colspan="4">_pdbx_struct_assembly_prop.details</td></tr> <tr> <td>1</td> <td>'ABSA (A^2)'</td> <td>3090</td> <td>?</td> </tr> <tr> <td>1</td> <td>MORE</td> <td>-33</td> <td>?</td> </tr> <tr> <td>1</td> <td>'SSA (A^2)'</td> <td>25780</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_oper_list.html" target="_blank">_pdbx_struct_oper_list</a></td> <td>REMARK 350</td> <td>Details about the symmetry operations and Cartesian rotation and translation matrices required to transform the coordinates deposited with the entry to generate the biological assembly.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="16">loop_</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.id</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.type</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.name</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.symmetry_operation</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[1][1]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[1][2]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[1][3]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.vector[1]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[2][1]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[2][2]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[2][3]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.vector[2]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[3][1]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[3][2]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.matrix[3][3]</td></tr> <tr><td colspan="16">_pdbx_struct_oper_list.vector[3]</td></tr> <tr> <td>1</td> <td>'identity operation'</td> <td>1_555</td> <td>x,y,z</td> <td>1.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>1.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>1.0000000000</td> <td>0.0000000000</td> </tr> <tr> <td>2</td> <td>'crystal symmetry operation'</td> <td>2_555</td> <td>-x,-y,-z</td> <td>-1.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>1.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>0.0000000000</td> <td>-1.0000000000</td> <td>0.0000000000</td> </tr> </table> </div> </div> <div id="secondary_structure" class="card parent"> <div class="card-header"> <h2>SECONDARY STRUCTURE</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conf_type.html" target="_blank">_struct_conf_type</a></td> <td>HELIX</td> <td>Type of the conformation of the backbone of the polymer.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_struct_conf_type.id</td> <td>HELX_P</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conf.html" target="_blank">_struct_conf</a></td> <td>HELIX</td> <td>Details about the backbone conformation of a segment of polymer.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="20">loop_</td></tr> <tr><td colspan="20">_struct_conf.conf_type_id</td></tr> <tr><td colspan="20">_struct_conf.id</td></tr> <tr><td colspan="20">_struct_conf.pdbx_PDB_helix_id</td></tr> <tr><td colspan="20">_struct_conf.beg_label_comp_id</td></tr> <tr><td colspan="20">_struct_conf.beg_label_asym_id</td></tr> <tr><td colspan="20">_struct_conf.beg_label_seq_id</td></tr> <tr><td colspan="20">_struct_conf.pdbx_beg_PDB_ins_code</td></tr> <tr><td colspan="20">_struct_conf.end_label_comp_id</td></tr> <tr><td colspan="20">_struct_conf.end_label_asym_id</td></tr> <tr><td colspan="20">_struct_conf.end_label_seq_id</td></tr> <tr><td colspan="20">_struct_conf.pdbx_end_PDB_ins_code</td></tr> <tr><td colspan="20">_struct_conf.beg_auth_comp_id</td></tr> <tr><td colspan="20">_struct_conf.beg_auth_asym_id</td></tr> <tr><td colspan="20">_struct_conf.beg_auth_seq_id</td></tr> <tr><td colspan="20">_struct_conf.end_auth_comp_id</td></tr> <tr><td colspan="20">_struct_conf.end_auth_asym_id</td></tr> <tr><td colspan="20">_struct_conf.end_auth_seq_id</td></tr> <tr><td colspan="20">_struct_conf.pdbx_PDB_helix_class</td></tr> <tr><td colspan="20">_struct_conf.details</td></tr> <tr><td colspan="20">_struct_conf.pdbx_PDB_helix_length</td></tr> <tr> <td>HELX_P</td> <td>HELX_P1</td> <td>AA1</td> <td>SER</td> <td>A</td> <td>10</td> <td>?</td> <td>GLY</td> <td>A</td> <td>15</td> <td>?</td> <td>SER</td> <td>A</td> <td>10</td> <td>GLY</td> <td>A</td> <td>15</td> <td>1</td> <td>?</td> <td>6</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P2</td> <td>AA2</td> <td>HIS</td> <td>A</td> <td>41</td> <td>?</td> <td>CYS</td> <td>A</td> <td>44</td> <td>?</td> <td>HIS</td> <td>A</td> <td>41</td> <td>CYS</td> <td>A</td> <td>44</td> <td>5</td> <td>?</td> <td>4</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P3</td> <td>AA3</td> <td>GLU</td> <td>A</td> <td>47</td> <td>?</td> <td>ASN</td> <td>A</td> <td>51</td> <td>?</td> <td>GLU</td> <td>A</td> <td>47</td> <td>ASN</td> <td>A</td> <td>51</td> <td>5</td> <td>?</td> <td>5</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P4</td> <td>AA4</td> <td>ASN</td> <td>A</td> <td>53</td> <td>?</td> <td>ARG</td> <td>A</td> <td>60</td> <td>?</td> <td>ASN</td> <td>A</td> <td>53</td> <td>ARG</td> <td>A</td> <td>60</td> <td>1</td> <td>?</td> <td>8</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P5</td> <td>AA5</td> <td>LYS</td> <td>A</td> <td>61</td> <td>?</td> <td>HIS</td> <td>A</td> <td>64</td> <td>?</td> <td>LYS</td> <td>A</td> <td>61</td> <td>HIS</td> <td>A</td> <td>64</td> <td>5</td> <td>?</td> <td>4</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P6</td> <td>AA6</td> <td>ILE</td> <td>A</td> <td>200</td> <td>?</td> <td>ASN</td> <td>A</td> <td>214</td> <td>?</td> <td>ILE</td> <td>A</td> <td>200</td> <td>ASN</td> <td>A</td> <td>214</td> <td>1</td> <td>?</td> <td>15</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P7</td> <td>AA7</td> <td>THR</td> <td>A</td> <td>226</td> <td>?</td> <td>TYR</td> <td>A</td> <td>237</td> <td>?</td> <td>THR</td> <td>A</td> <td>226</td> <td>TYR</td> <td>A</td> <td>237</td> <td>1</td> <td>?</td> <td>12</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P8</td> <td>AA8</td> <td>THR</td> <td>A</td> <td>243</td> <td>?</td> <td>LEU</td> <td>A</td> <td>250</td> <td>?</td> <td>THR</td> <td>A</td> <td>243</td> <td>LEU</td> <td>A</td> <td>250</td> <td>1</td> <td>?</td> <td>8</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P9</td> <td>AA9</td> <td>LEU</td> <td>A</td> <td>250</td> <td>?</td> <td>GLY</td> <td>A</td> <td>258</td> <td>?</td> <td>LEU</td> <td>A</td> <td>250</td> <td>GLY</td> <td>A</td> <td>258</td> <td>1</td> <td>?</td> <td>9</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P10</td> <td>AB1</td> <td>ALA</td> <td>A</td> <td>260</td> <td>?</td> <td>GLY</td> <td>A</td> <td>275</td> <td>?</td> <td>ALA</td> <td>A</td> <td>260</td> <td>GLY</td> <td>A</td> <td>275</td> <td>1</td> <td>?</td> <td>16</td> </tr> <tr> <td>HELX_P</td> <td>HELX_P11</td> <td>AB2</td> <td>THR</td> <td>A</td> <td>292</td> <td>?</td> <td>SER</td> <td>A</td> <td>301</td> <td>?</td> <td>THR</td> <td>A</td> <td>292</td> <td>SER</td> <td>A</td> <td>301</td> <td>1</td> <td>?</td> <td>10</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet.html" target="_blank">_struct_sheet</a></td> <td>SHEET</td> <td>Details about the beta sheets.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_struct_sheet.id</td></tr> <tr><td colspan="4">_struct_sheet.type</td></tr> <tr><td colspan="4">_struct_sheet.number_strands</td></tr> <tr><td colspan="4">_struct_sheet.details</td></tr> <tr> <td>AA1</td> <td>?</td> <td>7</td> <td>?</td> </tr> <tr> <td>AA2</td> <td>?</td> <td>5</td> <td>?</td> </tr> <tr> <td>AA3</td> <td>?</td> <td>3</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_order.html" target="_blank">_struct_sheet_order</a></td> <td>SHEET</td> <td>Details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="5">loop_</td></tr> <tr><td colspan="5">_struct_sheet_order.sheet_id</td></tr> <tr><td colspan="5">_struct_sheet_order.range_id_1</td></tr> <tr><td colspan="5">_struct_sheet_order.range_id_2</td></tr> <tr><td colspan="5">_struct_sheet_order.offset</td></tr> <tr><td colspan="5">_struct_sheet_order.sense</td></tr> <tr> <td>AA1</td> <td>1</td> <td>2</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA1</td> <td>2</td> <td>3</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA1</td> <td>3</td> <td>4</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA1</td> <td>4</td> <td>5</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA1</td> <td>5</td> <td>6</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA1</td> <td>6</td> <td>7</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA2</td> <td>1</td> <td>2</td> <td>?</td> <td>parallel</td> </tr> <tr> <td>AA2</td> <td>2</td> <td>3</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA2</td> <td>3</td> <td>4</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA2</td> <td>4</td> <td>5</td> <td>?</td> <td>anti-parallel</td> </tr> <tr> <td>AA3</td> <td>1</td> <td>2</td> <td>?</td> <td>parallel</td> </tr> <tr> <td>AA3</td> <td>2</td> <td>3</td> <td>?</td> <td>anti-parallel</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_range.html" target="_blank">_struct_sheet_range</a></td> <td>SHEET</td> <td>Details about the residue ranges that form a beta-sheet. Residues are included in a range if they make beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="16">loop_</td></tr> <tr><td colspan="16">_struct_sheet_range.sheet_id</td></tr> <tr><td colspan="16">_struct_sheet_range.id</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_label_comp_id</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_label_asym_id</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_label_seq_id</td></tr> <tr><td colspan="16">_struct_sheet_range.pdbx_beg_PDB_ins_code</td></tr> <tr><td colspan="16">_struct_sheet_range.end_label_comp_id</td></tr> <tr><td colspan="16">_struct_sheet_range.end_label_asym_id</td></tr> <tr><td colspan="16">_struct_sheet_range.end_label_seq_id</td></tr> <tr><td colspan="16">_struct_sheet_range.pdbx_end_PDB_ins_code</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_auth_comp_id</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_auth_asym_id</td></tr> <tr><td colspan="16">_struct_sheet_range.beg_auth_seq_id</td></tr> <tr><td colspan="16">_struct_sheet_range.end_auth_comp_id</td></tr> <tr><td colspan="16">_struct_sheet_range.end_auth_asym_id</td></tr> <tr><td colspan="16">_struct_sheet_range.end_auth_seq_id</td></tr> <tr> <td>AA1</td> <td>1</td> <td>VAL</td> <td>A</td> <td>73</td> <td>?</td> <td>LEU</td> <td>A</td> <td>75</td> <td>?</td> <td>VAL</td> <td>A</td> <td>73</td> <td>LEU</td> <td>A</td> <td>75</td> </tr> <tr> <td>AA1</td> <td>2</td> <td>PHE</td> <td>A</td> <td>66</td> <td>?</td> <td>ALA</td> <td>A</td> <td>70</td> <td>?</td> <td>PHE</td> <td>A</td> <td>66</td> <td>ALA</td> <td>A</td> <td>70</td> </tr> <tr> <td>AA1</td> <td>3</td> <td>MET</td> <td>A</td> <td>17</td> <td>?</td> <td>CYS</td> <td>A</td> <td>22</td> <td>?</td> <td>MET</td> <td>A</td> <td>17</td> <td>CYS</td> <td>A</td> <td>22</td> </tr> <tr> <td>AA1</td> <td>4</td> <td>THR</td> <td>A</td> <td>25</td> <td>?</td> <td>LEU</td> <td>A</td> <td>32</td> <td>?</td> <td>THR</td> <td>A</td> <td>25</td> <td>LEU</td> <td>A</td> <td>32</td> </tr> <tr> <td>AA1</td> <td>5</td> <td>VAL</td> <td>A</td> <td>35</td> <td>?</td> <td>PRO</td> <td>A</td> <td>39</td> <td>?</td> <td>VAL</td> <td>A</td> <td>35</td> <td>PRO</td> <td>A</td> <td>39</td> </tr> <tr> <td>AA1</td> <td>6</td> <td>VAL</td> <td>A</td> <td>86</td> <td>?</td> <td>VAL</td> <td>A</td> <td>91</td> <td>?</td> <td>VAL</td> <td>A</td> <td>86</td> <td>VAL</td> <td>A</td> <td>91</td> </tr> <tr> <td>AA1</td> <td>7</td> <td>VAL</td> <td>A</td> <td>77</td> <td>?</td> <td>GLN</td> <td>A</td> <td>83</td> <td>?</td> <td>VAL</td> <td>A</td> <td>77</td> <td>GLN</td> <td>A</td> <td>83</td> </tr> <tr> <td>AA2</td> <td>1</td> <td>LYS</td> <td>A</td> <td>100</td> <td>?</td> <td>PHE</td> <td>A</td> <td>103</td> <td>?</td> <td>LYS</td> <td>A</td> <td>100</td> <td>PHE</td> <td>A</td> <td>103</td> </tr> <tr> <td>AA2</td> <td>2</td> <td>CYS</td> <td>A</td> <td>156</td> <td>?</td> <td>GLU</td> <td>A</td> <td>166</td> <td>?</td> <td>CYS</td> <td>A</td> <td>156</td> <td>GLU</td> <td>A</td> <td>166</td> </tr> <tr> <td>AA2</td> <td>3</td> <td>VAL</td> <td>A</td> <td>148</td> <td>?</td> <td>ASP</td> <td>A</td> <td>153</td> <td>?</td> <td>VAL</td> <td>A</td> <td>148</td> <td>ASP</td> <td>A</td> <td>153</td> </tr> <tr> <td>AA2</td> <td>4</td> <td>THR</td> <td>A</td> <td>111</td> <td>?</td> <td>TYR</td> <td>A</td> <td>118</td> <td>?</td> <td>THR</td> <td>A</td> <td>111</td> <td>TYR</td> <td>A</td> <td>118</td> </tr> <tr> <td>AA2</td> <td>5</td> <td>SER</td> <td>A</td> <td>121</td> <td>?</td> <td>ALA</td> <td>A</td> <td>129</td> <td>?</td> <td>SER</td> <td>A</td> <td>121</td> <td>ALA</td> <td>A</td> <td>129</td> </tr> <tr> <td>AA3</td> <td>1</td> <td>LYS</td> <td>A</td> <td>100</td> <td>?</td> <td>PHE</td> <td>A</td> <td>103</td> <td>?</td> <td>LYS</td> <td>A</td> <td>100</td> <td>PHE</td> <td>A</td> <td>103</td> </tr> <tr> <td>AA3</td> <td>2</td> <td>CYS</td> <td>A</td> <td>156</td> <td>?</td> <td>GLU</td> <td>A</td> <td>166</td> <td>?</td> <td>CYS</td> <td>A</td> <td>156</td> <td>GLU</td> <td>A</td> <td>166</td> </tr> <tr> <td>AA3</td> <td>3</td> <td>HIS</td> <td>A</td> <td>172</td> <td>?</td> <td>THR</td> <td>A</td> <td>175</td> <td>?</td> <td>HIS</td> <td>A</td> <td>172</td> <td>THR</td> <td>A</td> <td>175</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_sheet_hbond.html" target="_blank">_pdbx_struct_sheet_hbond</a></td> <td>SHEET</td> <td>Details about the hydrogen bonding between residue ranges in a beta sheet.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="21">loop_</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.sheet_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_id_1</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_id_2</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_label_atom_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_label_comp_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_label_asym_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_label_seq_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_PDB_ins_code</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_auth_atom_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_auth_comp_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_auth_asym_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_1_auth_seq_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_label_atom_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_label_comp_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_label_asym_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_label_seq_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_PDB_ins_code</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_auth_atom_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_auth_comp_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_auth_asym_id</td></tr> <tr><td colspan="21">_pdbx_struct_sheet_hbond.range_2_auth_seq_id</td></tr> <tr> <td>AA1</td> <td>1</td> <td>2</td> <td>O</td> <td>LEU</td> <td>A</td> <td>75</td> <td>?</td> <td>O</td> <td>LEU</td> <td>A</td> <td>75</td> <td>N</td> <td>VAL</td> <td>A</td> <td>68</td> <td>?</td> <td>N</td> <td>VAL</td> <td>A</td> <td>68</td> </tr> <tr> <td>AA1</td> <td>2</td> <td>3</td> <td>O</td> <td>LEU</td> <td>A</td> <td>67</td> <td>?</td> <td>O</td> <td>LEU</td> <td>A</td> <td>67</td> <td>N</td> <td>THR</td> <td>A</td> <td>21</td> <td>?</td> <td>N</td> <td>THR</td> <td>A</td> <td>21</td> </tr> <tr> <td>AA1</td> <td>3</td> <td>4</td> <td>N</td> <td>VAL</td> <td>A</td> <td>20</td> <td>?</td> <td>N</td> <td>VAL</td> <td>A</td> <td>20</td> <td>O</td> <td>LEU</td> <td>A</td> <td>27</td> <td>?</td> <td>O</td> <td>LEU</td> <td>A</td> <td>27</td> </tr> <tr> <td>AA1</td> <td>4</td> <td>5</td> <td>N</td> <td>LEU</td> <td>A</td> <td>30</td> <td>?</td> <td>N</td> <td>LEU</td> <td>A</td> <td>30</td> <td>O</td> <td>TYR</td> <td>A</td> <td>37</td> <td>?</td> <td>O</td> <td>TYR</td> <td>A</td> <td>37</td> </tr> <tr> <td>AA1</td> <td>5</td> <td>6</td> <td>N</td> <td>CYS</td> <td>A</td> <td>38</td> <td>?</td> <td>N</td> <td>CYS</td> <td>A</td> <td>38</td> <td>O</td> <td>LEU</td> <td>A</td> <td>87</td> <td>?</td> <td>O</td> <td>LEU</td> <td>A</td> <td>87</td> </tr> <tr> <td>AA1</td> <td>6</td> <td>7</td> <td>O</td> <td>LYS</td> <td>A</td> <td>90</td> <td>?</td> <td>O</td> <td>LYS</td> <td>A</td> <td>90</td> <td>N</td> <td>ILE</td> <td>A</td> <td>78</td> <td>?</td> <td>N</td> <td>ILE</td> <td>A</td> <td>78</td> </tr> <tr> <td>AA2</td> <td>1</td> <td>2</td> <td>N</td> <td>LYS</td> <td>A</td> <td>100</td> <td>?</td> <td>N</td> <td>LYS</td> <td>A</td> <td>100</td> <td>O</td> <td>VAL</td> <td>A</td> <td>157</td> <td>?</td> <td>O</td> <td>VAL</td> <td>A</td> <td>157</td> </tr> <tr> <td>AA2</td> <td>2</td> <td>3</td> <td>O</td> <td>SER</td> <td>A</td> <td>158</td> <td>?</td> <td>O</td> <td>SER</td> <td>A</td> <td>158</td> <td>N</td> <td>ASN</td> <td>A</td> <td>151</td> <td>?</td> <td>N</td> <td>ASN</td> <td>A</td> <td>151</td> </tr> <tr> <td>AA2</td> <td>3</td> <td>4</td> <td>O</td> <td>PHE</td> <td>A</td> <td>150</td> <td>?</td> <td>O</td> <td>PHE</td> <td>A</td> <td>150</td> <td>N</td> <td>SER</td> <td>A</td> <td>113</td> <td>?</td> <td>N</td> <td>SER</td> <td>A</td> <td>113</td> </tr> <tr> <td>AA2</td> <td>4</td> <td>5</td> <td>N</td> <td>ALA</td> <td>A</td> <td>116</td> <td>?</td> <td>N</td> <td>ALA</td> <td>A</td> <td>116</td> <td>O</td> <td>SER</td> <td>A</td> <td>123</td> <td>?</td> <td>O</td> <td>SER</td> <td>A</td> <td>123</td> </tr> <tr> <td>AA3</td> <td>1</td> <td>2</td> <td>N</td> <td>LYS</td> <td>A</td> <td>100</td> <td>?</td> <td>N</td> <td>LYS</td> <td>A</td> <td>100</td> <td>O</td> <td>VAL</td> <td>A</td> <td>157</td> <td>?</td> <td>O</td> <td>VAL</td> <td>A</td> <td>157</td> </tr> <tr> <td>AA3</td> <td>2</td> <td>3</td> <td>N</td> <td>MET</td> <td>A</td> <td>165</td> <td>?</td> <td>N</td> <td>MET</td> <td>A</td> <td>165</td> <td>O</td> <td>ALA</td> <td>A</td> <td>173</td> <td>?</td> <td>O</td> <td>ALA</td> <td>A</td> <td>173</td> </tr> </table> </div> </div> <div id="coordinate_section" class="card parent"> <div class="card-header"> <h2>COORDINATE SECTION</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_site.html" target="_blank">_atom_site</a></td> <td> <ul> <li>ATOM</li> <li>HETATM</li> </ul> </td> <td> Details about the atoms in a macromolecular crystal structure, such as the positional coordinates, temperature factors, and occupancies. </td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_asym_id.html" target="_blank">_atom_site.label_asym_id</a> - ASYM ID, a unique and sequential identifier of each molecule (starting from letter A) in the model. This data item is a pointer to <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_struct_asym.id.html" target="_blank">_struct_asym.id</a> in the <a href="http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_asym.html" target="_blank">_struct_asym</a> category. <ul> <li> ASYM_ID can be different from the author provided (or PDB assigned) chain identifier (Chain ID), ASYM_ID is assigned sequentially starting from letter A to all polymer and non-polymer molecule instances in the structure. </li> <li>All water molecules are assigned one ASYM_ID.</li> </ul> </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.auth_asym_id.html" target="_blank">_atom_site.auth_asym_id</a> - author provided (or PDB assigned) Chain ID. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_entity_id.html" target="_blank">_atom_site.label_entity_id</a> - a unique identifier of all unique polymer and non-polymer molecules in the structure as it is referred to in the <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html" target="_blank">_entity</a> category. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_comp_id.html" target="_blank">_atom_site.label_comp_id</a> - PDB assigned residue name. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.auth_comp_id.html" target="_blank">_atom_site.auth_comp_id</a> - author provided or PDB assigned residue name. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_seq_id.html" target="_blank">_atom_site.label_seq_id</a> - unique and sequential residue number (starting from 1 including unmodeled residues) in the polymer sequence. </li> <li> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.auth_seq_id.html" target="_blank">_atom_site.auth_seq_id</a> - author provided residue number. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="21">loop_</td></tr> <tr><td colspan="21">_atom_site.group_PDB</td></tr> <tr><td colspan="21">_atom_site.id</td></tr> <tr><td colspan="21">_atom_site.type_symbol</td></tr> <tr><td colspan="21">_atom_site.label_atom_id</td></tr> <tr><td colspan="21">_atom_site.label_alt_id</td></tr> <tr><td colspan="21">_atom_site.label_comp_id</td></tr> <tr><td colspan="21">_atom_site.label_asym_id</td></tr> <tr><td colspan="21">_atom_site.label_entity_id</td></tr> <tr><td colspan="21">_atom_site.label_seq_id</td></tr> <tr><td colspan="21">_atom_site.pdbx_PDB_ins_code</td></tr> <tr><td colspan="21">_atom_site.Cartn_x</td></tr> <tr><td colspan="21">_atom_site.Cartn_y</td></tr> <tr><td colspan="21">_atom_site.Cartn_z</td></tr> <tr><td colspan="21">_atom_site.occupancy</td></tr> <tr><td colspan="21">_atom_site.B_iso_or_equiv</td></tr> <tr><td colspan="21">_atom_site.pdbx_formal_charge</td></tr> <tr><td colspan="21">_atom_site.auth_seq_id</td></tr> <tr><td colspan="21">_atom_site.auth_comp_id</td></tr> <tr><td colspan="21">_atom_site.auth_asym_id</td></tr> <tr><td colspan="21">_atom_site.auth_atom_id</td></tr> <tr><td colspan="21">_atom_site.pdbx_PDB_model_num</td></tr> <tr> <td>ATOM</td> <td>1</td> <td>N</td> <td>N</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>10.121</td> <td>49.201</td> <td>18.054</td> <td>1.00</td> <td>88.02</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>N</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>2</td> <td>C</td> <td>CA</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>8.837</td> <td>48.574</td> <td>18.359</td> <td>1.00</td> <td>85.54</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>CA</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>3</td> <td>C</td> <td>C</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>7.968</td> <td>48.387</td> <td>17.110</td> <td>1.00</td> <td>78.31</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>C</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>4</td> <td>O</td> <td>O</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>6.906</td> <td>47.764</td> <td>17.17</td> <td>1.00</td> <td>77.36</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>5</td> <td>C</td> <td>CB</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>8.081</td> <td>49.393</td> <td>19.407</td> <td>1.00</td> <td>91.19</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>CB</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>6</td> <td>C</td> <td>CG</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>8.647</td> <td>49.264</td> <td>20.815</td> <td>1.00</td> <td>97.92</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>CG</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>7</td> <td>S</td> <td>SD</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>8.520</td> <td>47.577</td> <td>21.459</td> <td>1.00</td> <td>99.09</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>SD</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>8</td> <td>C</td> <td>CE</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>1</td> <td>?</td> <td>10.226</td> <td>47.245</td> <td>21.909</td> <td>1.00</td> <td>96.88</td> <td>?</td> <td>40</td> <td>MET</td> <td>A</td> <td>CE</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>9</td> <td>N</td> <td>N</td> <td>.</td> <td>GLY</td> <td>A</td> <td>1</td> <td>2</td> <td>?</td> <td>8.409</td> <td>48.936</td> <td>15.983</td> <td>1.00</td> <td>64.64</td> <td>?</td> <td>41</td> <td>GLY</td> <td>A</td> <td>N</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>10</td> <td>C</td> <td>CA</td> <td>.</td> <td>GLY</td> <td>A</td> <td>1</td> <td>2</td> <td>?</td> <td>7.802</td> <td>48.609</td> <td>14.715</td> <td>1.00</td> <td>44.08</td> <td>?</td> <td>41</td> <td>GLY</td> <td>A</td> <td>CA</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>11</td> <td>C</td> <td>C</td> <td>.</td> <td>GLY</td> <td>A</td> <td>1</td> <td>2</td> <td>?</td> <td>8.184</td> <td>47.194</td> <td>14.310</td> <td>1.00</td> <td>37.87</td> <td>?</td> <td>41</td> <td>GLY</td> <td>A</td> <td>C</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>12</td> <td>O</td> <td>O</td> <td>.</td> <td>GLY</td> <td>A</td> <td>1</td> <td>2</td> <td>?</td> <td>8.744</td> <td>46.415</td> <td>15.082</td> <td>1.00</td> <td>32.33</td> <td>?</td> <td>41</td> <td>GLY</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>13</td> <td>N</td> <td>N</td> <td>.</td> <td>LEU</td> <td>A</td> <td>1</td> <td>3</td> <td>?</td> <td>7.868</td> <td>46.866</td> <td>13.059</td> <td>1.00</td> <td>29.81</td> <td>?</td> <td>42</td> <td>LEU</td> <td>A</td> <td>N</td> <td>1</td> </tr> <tr> <td>ATOM</td> <td>14</td> <td>C</td> <td>CA</td> <td>.</td> <td>LEU</td> <td>A</td> <td>1</td> <td>3</td> <td>?</td> <td>8.194</td> <td>45.563</td> <td>12.503</td> <td>1.00</td> <td>26.22</td> <td>?</td> <td>42</td> <td>LEU</td> <td>A</td> <td>CA</td> <td>1</td> </tr> <tr><td colspan="21">..... (truncated for brevity)</td></tr> <tr> <td>HETATM</td> <td>7475</td> <td>O</td> <td>O1</td> <td>.</td> <td>GOL</td> <td>F</td> <td>3</td> <td>.</td> <td>?</td> <td>12.399</td> <td>17.309</td> <td>2.493</td> <td>1.00</td> <td>49.81</td> <td>?</td> <td>302</td> <td>GOL</td> <td>A</td> <td>O1</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7476</td> <td>C</td> <td>C2</td> <td>.</td> <td>GOL</td> <td>F</td> <td>3</td> <td>.</td> <td>?</td> <td>11.119</td> <td>19.504</td> <td>2.235</td> <td>1.00</td> <td>58.42</td> <td>?</td> <td>302</td> <td>GOL</td> <td>A</td> <td>C2</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7477</td> <td>O</td> <td>O2</td> <td>.</td> <td>GOL</td> <td>F</td> <td>3</td> <td>.</td> <td>?</td> <td>11.275</td> <td>19.672</td> <td>0.870</td> <td>1.00</td> <td>52.72</td> <td>?</td> <td>302</td> <td>GOL</td> <td>A</td> <td>O2</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7478</td> <td>C</td> <td>C3</td> <td>.</td> <td>GOL</td> <td>F</td> <td>3</td> <td>.</td> <td>?</td> <td>11.147</td> <td>20.886</td> <td>2.974</td> <td>1.00</td> <td>60.69</td> <td>?</td> <td>302</td> <td>GOL</td> <td>A</td> <td>C3</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7479</td> <td>O</td> <td>O3</td> <td>.</td> <td>GOL</td> <td>F</td> <td>3</td> <td>.</td> <td>?</td> <td>11.560</td> <td>21.902</td> <td>2.108</td> <td>1.00</td> <td>56.04</td> <td>?</td> <td>302</td> <td>GOL</td> <td>A</td> <td>O3</td> <td>1</td> </tr> <tr><td colspan="21">..... (truncated for brevity)</td></tr> <tr> <td>HETATM</td> <td>7536</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>-0.397</td> <td>5.714</td> <td>-2.954</td> <td>1.00</td> <td>55.09</td> <td>?</td> <td>401</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7537</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>1.933</td> <td>22.895</td> <td>0.037</td> <td>1.00</td> <td>41.11</td> <td>?</td> <td>402</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7538</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>18.942</td> <td>20.641</td> <td>12.691</td> <td>1.00</td> <td>35.07</td> <td>?</td> <td>403</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7539</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>-0.984</td> <td>8.117</td> <td>1.053</td> <td>1.00</td> <td>44.71</td> <td>?</td> <td>404</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7540</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>-0.000</td> <td>-0.000</td> <td>-4.882</td> <td>0.50</td> <td>38.73</td> <td>?</td> <td>405</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7541</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>6.821</td> <td>7.758</td> <td>19.352</td> <td>1.00</td> <td>65.84</td> <td>?</td> <td>406</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7542</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>6.505</td> <td>18.912</td> <td>6.900</td> <td>1.00</td> <td>43.17</td> <td>?</td> <td>407</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> <tr> <td>HETATM</td> <td>7543</td> <td>O</td> <td>O</td> <td>.</td> <td>HOH</td> <td>P</td> <td>5</td> <td>.</td> <td>?</td> <td>-4.255</td> <td>12.564</td> <td>-7.163</td> <td>1.00</td> <td>53.88</td> <td>?</td> <td>408</td> <td>HOH</td> <td>A</td> <td>O</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td> <a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_site_anisotrop.html" target="_blank"> _atom_site_anisotrop </a> </td> <td>ANISOU</td> <td>Details about the anisotropic displacement parameters.</td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li> Represent elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: <ul> <li><var>T = exp{-2 pi<sup>2</sup> sum<sub>i</sub>[sum<sub>j</sub>(U<sup>ij</sup> h<sub>i</sub> h<sub>j</sub> a<sub>i</sub><sup>*</sup> a<sub>j</sub><sup>*</sup>)]}</var></li> <li><var>h = the Miller indices</var></li> <li><var>a<sup>*</sup> = the reciprocal space cell lengths</var></li> </ul> </li> <li> In the legacy PDB format files the same anisotropic temperature factors are scaled by a factor of <var>10<sup>4</sup></var> (<var>Angstroms<sup>2</sup></var>) and are presented as integers. </li> </ul> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="18">loop_</td></tr> <tr><td colspan="18">_atom_site_anisotrop.id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.type_symbol</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_label_atom_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_label_alt_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_label_comp_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_label_asym_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_label_seq_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_PDB_ins_code</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[1][1]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[2][2]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[3][3]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[1][2]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[1][3]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.U[2][3]</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_auth_seq_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_auth_comp_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_auth_asym_id</td></tr> <tr><td colspan="18">_atom_site_anisotrop.pdbx_auth_atom_id</td></tr> <tr> <td>1</td> <td>N</td> <td>N</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.2107</td> <td>1.0696</td> <td>1.0693</td> <td>0.0076</td> <td>-0.0422</td> <td>-0.3059</td> <td>40</td> <td>MET</td> <td>A</td> <td>N</td> </tr> <tr> <td>2</td> <td>C</td> <td>CA</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.1724</td> <td>1.0654</td> <td>1.0125</td> <td>0.0219</td> <td>-0.0147</td> <td>-0.3086</td> <td>40</td> <td>MET</td> <td>A</td> <td>CA</td> </tr> <tr> <td>3</td> <td>C</td> <td>C</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.0644</td> <td>0.9574</td> <td>0.9537</td> <td>0.0404</td> <td>-0.0040</td> <td>-0.2902</td> <td>40</td> <td>MET</td> <td>A</td> <td>C</td> </tr> <tr> <td>4</td> <td>O</td> <td>O</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.0413</td> <td>0.9680</td> <td>0.9301</td> <td>0.0495</td> <td>0.0180</td> <td>-0.2876</td> <td>40</td> <td>MET</td> <td>A</td> <td>O</td> </tr> <tr> <td>5</td> <td>C</td> <td>CB</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.2482</td> <td>1.1430</td> <td>1.0736</td> <td>0.0301</td> <td>-0.0016</td> <td>-0.3458</td> <td>40</td> <td>MET</td> <td>A</td> <td>CB</td> </tr> <tr> <td>6</td> <td>C</td> <td>CG</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.3496</td> <td>1.2585</td> <td>1.1122</td> <td>0.0134</td> <td>-0.0061</td> <td>-0.3622</td> <td>40</td> <td>MET</td> <td>A</td> <td>CG</td> </tr> <tr> <td>7</td> <td>S</td> <td>SD</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.3676</td> <td>1.3267</td> <td>1.0707</td> <td>0.0023</td> <td>0.0074</td> <td>-0.3342</td> <td>40</td> <td>MET</td> <td>A</td> <td>SD</td> </tr> <tr> <td>8</td> <td>C</td> <td>CE</td> <td>.</td> <td>MET</td> <td>A</td> <td>1</td> <td>?</td> <td>1.3559</td> <td>1.3081</td> <td>1.0171</td> <td>-0.0205</td> <td>-0.0277</td> <td>-0.3192</td> <td>40</td> <td>MET</td> <td>A</td> <td>CE</td> </tr> <tr> <td>9</td> <td>N</td> <td>N</td> <td>.</td> <td>GLY</td> <td>A</td> <td>2</td> <td>?</td> <td>0.8894</td> <td>0.7460</td> <td>0.8208</td> <td>0.0436</td> <td>-0.0202</td> <td>-0.2751</td> <td>41</td> <td>GLY</td> <td>A</td> <td>N</td> </tr> <tr> <td>10</td> <td>C</td> <td>CA</td> <td>.</td> <td>GLY</td> <td>A</td> <td>2</td> <td>?</td> <td>0.6158</td> <td>0.4733</td> <td>0.5858</td> <td>0.0581</td> <td>-0.0157</td> <td>-0.2497</td> <td>41</td> <td>GLY</td> <td>A</td> <td>CA</td> </tr> <tr> <td>11</td> <td>C</td> <td>C</td> <td>.</td> <td>GLY</td> <td>A</td> <td>2</td> <td>?</td> <td>0.5329</td> <td>0.4169</td> <td>0.4891</td> <td>0.0499</td> <td>-0.0142</td> <td>-0.2242</td> <td>41</td> <td>GLY</td> <td>A</td> <td>C</td> </tr> <tr> <td>12</td> <td>O</td> <td>O</td> <td>.</td> <td>GLY</td> <td>A</td> <td>2</td> <td>?</td> <td>0.4693</td> <td>0.3760</td> <td>0.3830</td> <td>0.0353</td> <td>-0.0147</td> <td>-0.2254</td> <td>41</td> <td>GLY</td> <td>A</td> <td>O</td> </tr> <tr><td colspan="18">..... (truncated for brevity)</td></tr> </table> </div> </div> <div id="miscellaneous_records" class="card parent"> <div class="card-header"> <h2>MISCELLANEOUS RECORDS</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/database_2.html" target="_blank">_database_2</a></td> <td>N/A</td> <td>Records the database identifiers of the structure.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_database_2.database_id</td></tr> <tr><td colspan="4">_database_2.database_code</td></tr> <tr><td colspan="4">_database_2.pdbx_database_accession</td></tr> <tr><td colspan="4">_database_2.pdbx_DOI</td></tr> <tr> <td>PDB</td> <td>8GDR</td> <td>pdb_00008gdr</td> <td>10.2210/pdb8gdr/pdb</td> </tr> <tr> <td>WWPDB</td> <td>D_1000272577</td> <td>?</td> <td>?</td> </tr> <tr> <td>EMDB</td> <td>EMD-29950</td> <td>?</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_pdbx_database_status.status_code_nmr_data.html" target="_blank">_pdbx_database_status</a></td> <td>N/A</td> <td> Details about the deposition date, deposition and processing wwPDB partner site, status of the model file and associated experimental data in the PDB archive. </td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_database_status.status_code</td> <td>REL</td> </tr> <tr> <td>_pdbx_database_status.status_code_sf</td> <td>REL</td> </tr> <tr> <td>_pdbx_database_status.status_code_mr</td> <td>?</td> </tr> <tr> <td>_pdbx_database_status.entry_id</td> <td>8CQO</td> </tr> <tr> <td>_pdbx_database_status.recvd_initial_deposition_date</td> <td>2023-03-06</td> </tr> <tr> <td>_pdbx_database_status.SG_entry</td> <td>N</td> </tr> <tr> <td>_pdbx_database_status.deposit_site</td> <td>PDBE</td> </tr> <tr> <td>_pdbx_database_status.process_site</td> <td>PDBE</td> </tr> <tr> <td>_pdbx_database_status.status_code_cs</td> <td>?</td> </tr> <tr> <td>_pdbx_database_status.status_code_nmr_data</td> <td>?</td> </tr> <tr> <td>_pdbx_database_status.methods_development_category</td> <td>?</td> </tr> <tr> <td>_pdbx_database_status.pdb_format_compatible</td> <td>Y</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_database_PDB_obs_spr.html" target="_blank">_pdbx_database_PDB_obs_spr</a></td> <td> <ul> <li>SPRSDE</li> <li>OBSLTE</li> </ul> </td> <td>Details about the obsolete/superseded PDB entries.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_database_PDB_obs_spr.id</td> <td>SPRSDE</td> </tr> <tr> <td>_pdbx_database_PDB_obs_spr.date</td> <td>1984-07-17</td> </tr> <tr> <td>_pdbx_database_PDB_obs_spr.pdb_id</td> <td>4HHB</td> </tr> <tr> <td>_pdbx_database_PDB_obs_spr.replace_pdb_id</td> <td>1HHB</td> </tr> <tr> <td>_pdbx_database_PDB_obs_spr.details</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_database_related.html" target="_blank">_pdbx_database_related</a></td> <td>REMARK 900</td> <td>Contains references to entries that are related to the entry.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_pdbx_database_related.db_name</td></tr> <tr><td colspan="4">_pdbx_database_related.details</td></tr> <tr><td colspan="4">_pdbx_database_related.db_id</td></tr> <tr><td colspan="4">_pdbx_database_related.content_type</td></tr> <tr> <td colspan="4">EMDB</td> </tr> <tr> <td colspan="4"> ;Composite map used in construction of PDB 8GDR - SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 002-S21B10. </td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td>EMD-29950</td> <td>'associated EM volume'</td> <td colspan="2"></td> </tr> <tr> <td colspan="4">EMDB</td> </tr> <tr> <td colspan="4"> ;Overall map of SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 002-S21B10. Used in construction of composite map EMD-29950. </td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td>EMD-29975</td> <td>'consensus EM volume'</td> <td colspan="2"></td> </tr> <tr> <td colspan="4">EMDB</td> </tr> <tr> <td colspan="4"> ;Locally refined map of SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 002-S21B10. Used in construction of composite map EMD-29950. </td> </tr> <tr> <td colspan="4">;</td> </tr> <tr> <td>EMD-40007</td> <td>'focused EM volume'</td> <td colspan="2"></td> </tr> <tr> <td>PDB</td> <td>'Structure of SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 002-S21B10'</td> <td>8GDR</td> <td>unspecified</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/database_PDB_caveat.html" target="_blank">_database_PDB_caveat</a></td> <td>CAVEAT</td> <td>Details about the outstanding issues with the structure flagged by the Protein Data Bank.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="2">loop_</td></tr> <tr><td colspan="2">_database_PDB_caveat.id</td></tr> <tr><td colspan="2">_database_PDB_caveat.text</td></tr> <tr> <td>1</td> <td>'THR A 137 HAS WRONG CHIRALITY AT ATOM CB'</td> </tr> <tr> <td>2</td> <td>'THR B 12 HAS WRONG CHIRALITY AT ATOM CB'</td> </tr> <tr> <td>3</td> <td>'THR B 50 HAS WRONG CHIRALITY AT ATOM CB'</td> </tr> <tr> <td>4</td> <td>'ASN C 78 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> <tr> <td>5</td> <td>'THR C 118 HAS WRONG CHIRALITY AT ATOM CB'</td> </tr> <tr> <td>6</td> <td>'HIS D 2 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> <tr> <td>7</td> <td>'SER D 72 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> <tr> <td>8</td> <td>'ASP D 73 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> <tr> <td>9</td> <td>'LEU D 78 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> <tr> <td>10</td> <td>'LYS D 144 HAS WRONG CHIRALITY AT ATOM CA'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_support.html" target="#">_pdbx_audit_support</a></td> <td>N/A</td> <td>Details about funding support for the entry.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_audit_support.funding_organization</td> <td>'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)'</td> </tr> <tr> <td>_pdbx_audit_support.country</td> <td>'United States'</td> </tr> <tr> <td>_pdbx_audit_support.grant_number</td> <td>'XXX XXXXXXX'</td> </tr> <tr> <td>_pdbx_audit_support.ordinal</td> <td>1</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_contact_author.html" target="_blank">_pdbx_contact_author</a></td> <td>N/A</td> <td>Details about the name and email address of the principal investigator.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_contact_author.id</td> <td>2</td> </tr> <tr> <td>_pdbx_contact_author.email</td> <td>j.smith@domain.name</td> </tr> <tr> <td>_pdbx_contact_author.name_first</td> <td>John</td> </tr> <tr> <td>_pdbx_contact_author.name_last</td> <td>Smith</td> </tr> <tr> <td>_pdbx_contact_author.name_mi</td> <td>J</td> </tr> <tr> <td>_pdbx_contact_author.role</td> <td>'principal investigator/group leader'</td> </tr> <tr> <td>_pdbx_contact_author.identifier_ORCID</td> <td>0000-000x-xxxx-xxxx</td> </tr> </table> </div> </div> <div id="entry_revision_history" class="card parent"> <div class="card-header"> <h2>ENTRY REVISION HISTORY</h2> </div> <div class="card-body"> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_history.html" target="_blank">_pdbx_audit_revision_history</a></td> <td>REVDAT</td> <td>Entry file type, major and minor revision version numbers and corresponding revision dates.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="5">loop_</td></tr> <tr><td colspan="5">_pdbx_audit_revision_history.ordinal</td></tr> <tr><td colspan="5">_pdbx_audit_revision_history.data_content_type</td></tr> <tr><td colspan="5">_pdbx_audit_revision_history.major_revision</td></tr> <tr><td colspan="5">_pdbx_audit_revision_history.minor_revision</td></tr> <tr><td colspan="5">_pdbx_audit_revision_history.revision_date</td></tr> <tr> <td>1</td> <td>'Structure model'</td> <td>1</td> <td>0</td> <td>2023-09-20</td> </tr> <tr> <td>2</td> <td>'Sturcture model'</td> <td>1</td> <td>1</td> <td>2023-10-04</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_details.html" target="_blank">_pdbx_audit_revision_details</a></td> <td>REVDAT</td> <td> Entry file type, type classification of the revision (initial release, coordinate replacement, obsolete, remediation) and additional details describing the revision. </td> </tr> </table> <p class="notes"><b>Notes:</b></p> <ul class="notes"> <li>Major version revision corresponds to updates to the atomic coordinates, polymer sequence(s), and/or chemical identity of a ligand. All other changes are defined as minor.</li> <li>wwPDB retains all major versions with the latest minor versions of an entry within the PDB archive.</li> </ul> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_audit_revision_details.revision_ordinal</td> <td>1</td> </tr> <tr> <td>_pdbx_audit_revision_details.data_content_type</td> <td>'Structure model'</td> </tr> <tr> <td>_pdbx_audit_revision_details.provider</td> <td>repository</td> </tr> <tr> <td>_pdbx_audit_revision_details.type</td> <td>'Initial release'</td> </tr> <tr> <td>_pdbx_audit_revision_details.description</td> <td>?</td> </tr> <tr> <td>_pdbx_audit_revision_details.details</td> <td>?</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href=" https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_group.html" target="_blank">_pdbx_audit_revision_group</a></td> <td>REVDAT</td> <td>mmCIF groups affected by revision</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr> <td>_pdbx_audit_revision_group.ordinal</td> <td>1</td> </tr> <tr> <td>_pdbx_audit_revision_group.revision_ordinal</td> <td>2</td> </tr> <tr> <td>_pdbx_audit_revision_group.data_content_type</td> <td>'Structure model'</td> </tr> <tr> <td>_pdbx_audit_revision_group.group</td> <td>'Database references'</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_category.html" target="_blank">_pdbx_audit_revision_category</a></td> <td>REVDAT</td> <td>mmCIF categories affected by revision</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_pdbx_audit_revision_category.ordinal</td></tr> <tr><td colspan="4">_pdbx_audit_revision_category.revision_ordinal</td></tr> <tr><td colspan="4">_pdbx_audit_revision_category.data_content_type</td></tr> <tr><td colspan="4">_pdbx_audit_revision_category.category</td></tr> <tr> <td>1</td> <td>2</td> <td>'Structure model'</td> <td>citation</td> </tr> <tr> <td>2</td> <td>2</td> <td>'Structure model'</td> <td>citation_author</td> </tr> </table> <table class="table table-bordered table-striped"> <tr> <th><b>PDBx/mmCIF category</b></th> <th><b>Legacy PDB format records</b></th> <th><b>Description</b></th> </tr> <tr> <td><a href="https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_item.html" target="_blank">_pdbx_audit_revision_item</a></td> <td>REVDAT</td> <td>mmCIF category items affected by revision.</td> </tr> </table> <p class="example">Example:</p> <table class="table example"> <tr><td colspan="4">loop_</td></tr> <tr><td colspan="4">_pdbx_audit_revision_item.ordinal</td></tr> <tr><td colspan="4">_pdbx_audit_revision_item.revision_ordinal</td></tr> <tr><td colspan="4">_pdbx_audit_revision_item.data_content_type</td></tr> <tr><td colspan="4">_pdbx_audit_revision_item.item</td></tr> <tr> <td>1</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.country'</td> </tr> <tr> <td>2</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.journal_abbrev'</td> </tr> <tr> <td>3</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.journal_id_ASTM'</td> </tr> <tr> <td>4</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.journal_id_CSD</td> </tr> <tr> <td>5</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.journal_id_ISSN'</td> </tr> <tr> <td>6</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.journal_volume'</td> </tr> <tr> <td>7</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.page_first'</td> </tr> <tr> <td>8</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.page_last'</td> </tr> <tr> <td>9</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.pdbx_database_id_DOI '</td> </tr> <tr> <td>10</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.pdbx_database_id_PubMed'</td> </tr> <tr> <td>11</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.title'</td> </tr> <tr> <td>12</td> <td>2</td> <td>'Structure model'</td> <td>'_citation.year'</td> </tr> </table> </div> </div> <label id="revision">Revised: June 7, 2024</label>  <div id="page-footer">  <p class="muted credit">© wwPDB </p>  </div>  </div> </div> </div>  <script src="/assets/css/bootstrap-5.3.3/js/bootstrap.bundle.min.js" > </script> <script src="/assets/js/jquery-3.7.1/jquery-3.7.1.min.js" ></script>  <script src="/js/MyApp.js"></script>  </body> </html>

CINXE.COM

MMCIF USER GUIDE