(IUCr) Data activities in crystallography

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</li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-tunisia">Bruker OpenLab Tunisia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-algeria">Bruker OpenLab Algeria</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-vietnam">Bruker OpenLab Vietnam</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-hong-kong">Agilent OpenLab Hong Kong</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-mexico">PANalytical OpenLab Mexico</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/grenoble-darmstadt">grenoble-darmstadt</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-turkey">Agilent OpenLab Turkey</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-uruguay">Bruker OpenLab Uruguay</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/rigaku-openlab-cambodia">Rigaku OpenLab Cambodia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-ghana">PANalytical OpenLab Ghana</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-morocco">Bruker OpenLab Morocco</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-argentina">Agilent OpenLab Argentina</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-pakistan">Bruker OpenLab Pakistan</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/africa">initiative in africa</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/success-story">success stories</a> <ul> <li> <a href="https://www.iucr.org/outreach/success-story/icsu2015">IUCr-ICSU 2015</a> </li> <li> <a href="https://www.iucr.org/outreach/success-story/afca">AfCA</a> </li> <li> <a href="https://www.iucr.org/outreach/success-story/iycr">iycr2014</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/laamp">LAAAMP</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/sponsorship">support</a> <ul> <li> <a href="https://www.iucr.org/outreach/sponsorship/vp.html">visiting professorships</a> </li> <li> <a href="https://www.iucr.org/outreach/sponsorship/meetings.html">meetings</a> </li> <li> <a href="https://www.iucr.org/outreach/sponsorship/iucr-outreach-fund">outreach and education</a> </li> </ul> </li> </ul> </li> </ul> </nav>  </header> </div>          <style type="text/css"> div#pageintro { padding-top: 64px; padding-bottom: 64px; } div#pageintro article { max-width:80%; } </style> <div id="content_div_129411"> <div class="wrapper bgded overlay" style="background-image:url(/cgi-bin/getiucrphoto.php?ms=data&no=6);"> <div id="pageintro" class="hoc clear">  <article> <h2 class="heading underline center">Data activities in crystallography</h2> <p>Crystallography is a science that consistently applies best practice to the management of research data - whether raw or processed experimental data or the derived structural models that are stored in curated databases.</p> <footer> <a class="btn" href="https://www.iucr.org/resources/data/commdat">IUCr Committee on Data</a><a class="btn" href="https://www.iucr.org/resources/data/databases">Databases</a> </footer> </article> </div> </div> </div>              <div class="wrapper row3" id="page_body"> <main class="hoc container clear">  <div class="motd"> </div>  <div class="clear">   <div id="_layout_34Q" class="content three_quarter first"></div> <div id="_layout_34" class="content three_quarter"></div> <div id="_layout_full" class="content"> <div id="content_div_795"> <h1>Data policy</h1> <p>The IUCr Committee on Data (CommDat) reports and advises on crystallographic data policy, and works closely with IUCr Commissions and with external bodies such as the International Science Council's Committee on Data for Science and Technology (<a target="_blank" href="https://www.codata.org">CODATA</a>). Past statements on research data policy (often in the context of scientific publications) include:</p><img src="https://www.iucr.org/__data/assets/image/0010/125686/opendata_iucr.png" style="float:left;margin-right:32px;width:100px;" /> <ul> <li><a href="https://www.iucr.org/resources/data/dddwg/final-report"><strong>Final report</strong></a> of the IUCr Diffraction Data Deposition Working Group on the deposition of raw image data (2017)</li> <li><a href="https://www.iucr.org/iucr/open-data"><strong>Position paper</strong></a> in response to the 2015 Science International Accord <em>Open Data in a Big Data World</em></li> <li><a href="https://www.iucr.org/iucr/icsu_open_access"><strong>Briefing papers</strong></a> on Open Access for the 2014 General Assembly of ICSU (forerunner of the International Science Council)</li> <li><a href="https://www.iucr.org/iucr/gicsi"><strong>Response and position paper</strong></a> in relation to the CODATA <a href="https://www.codata.org/task-groups/global-information-commons-for-science-initiative" target="_blank">Global Information Commons for Science Initiative</a> (2006)</li> <li><a href="https://www.iucr.org/iucr/stcttee04.html"><strong>Submission</strong></a> to the 2003 <a target="_blank" href="https://publications.parliament.uk/pa/cm200304/cmselect/cmsctech/399/39902.htm">House of Commons Select Committee inquiry into scientific publications</a></li> </ul> <h1 style="clear:both;margin-top:48px;">Data exchange</h1><img src="https://www.iucr.org/__data/assets/image/0003/125499/CIF_v2.5.jpg" style="width:100px;float:left;margin-right:10px;" /> <p>The IUCr has since 1991 promoted the <strong>Crystallographic Information Framework</strong> (<a href="https://www.iucr.org/resources/cif">CIF</a>), a family of controlled vocabularies, data-name definitions and relationships, and file formats designed to facilitate efficient and accurate interchange and archiving of crystallographic data with all relevant experimental and annotational metadata.</p> <h1 style="clear:both;margin-top:48px;">Data validation</h1> <p>The IUCr sponsors <a target="_blank" href="https://checkcif.iucr.org"><strong><em>checkCIF</em></strong></a>, a validation service for structural data published in IUCr journals. It also strongly supports the initiatives of curated structural databases to improve the quality of deposited structures.</p> <p>Initiatives in raw data validation are focusing on complete metadata associated with diffraction images to allow verifiable reuse of primary data sets (see for example the <a href="https://www.iucr.org/resources/data/dddwg/rovinj-workshop">DDDWG Workshop on Metadata for raw data from X-ray diffraction and other structural techniques</a>).</p> <h1 style="clear:both;margin-top:48px;">Data publication</h1> <p>IUCr Journals make freely available for every published small-unit-cell structure machine-readable files describing the crystal and molecular structure, including intramolecular geometry, intramolecular interactions and atomic displacement parameters. Also available are the processed experimental data (structure factors or Rietveld profiles) used in the determination of the structure. For macromolecular structures, links are provided to the structural and experimental data deposited in the Worldwide Protein Data Bank. Authors are also encouraged to link to their raw data sets if these are available from a public repository with a persistent identifier [see <em>e.g.</em> <a target="_blank" href="https://doi.org/10.1107/S2052252519005918">Helliwell, J. R. <em>et al.</em> (2019). Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography. <em>IUCrJ</em> <strong>6</strong>, 341-343</a>).</p> <p>Reference data sets of use to crystallographers are published in <a target="_blank" href="https://it.iucr.org"><em>International Tables for Crystallography</em></a>. A small number of reference data sets are also available <a href="https://www.iucr.org/resources/data/datasets">on this server</a>.</p><br /> <hr /> <br /> <div class="one_sixth first"> <a class="btn" href="https://www.iucr.org/resources/data/databases">Databases</a>  </div> <div class="one_sixth"> <a class="btn" href="https://www.iucr.org/resources/data/datasets">Data sets</a>  </div> <div class="one_sixth"> <a class="btn" href="https://www.iucr.org/resources/data/meeting-reports">Meetings</a>  </div> <div class="one_sixth"> <a class="btn" href="https://www.iucr.org/resources/data/commdat">CommDat</a>  </div> <div class="one_sixth"> <a class="btn" href="https://www.iucr.org/resources/data/dddwg">DDDWG</a>  </div> <div class="one_sixth"> <a class="btn" href="https://www.iucr.org/resources/cif">CIF</a> </div> </div> </div>   <div class="sidebar one_quarter" style="float:right;"></div> <div class="sidebar one_quarter" style="float:right;"></div> </div> </main> </div>                     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(IUCr) Data activities in crystallography