CINXE.COM

<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "https://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"> <html lang="en" xmlns="https://www.w3.org/1999/xhtml" xmlns:addthis="http:://www.addthis.com/help/api-spec"> <head> <script src="https://journals.iucr.org/javascript/analytics.js"></script>  <title>(IUCr) Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)</title> <link href="https://purl.org/dc/elements/1.1/" rel="schema.DC" /> <link href="https://purl.org/dc/terms/" rel="schema.DCTERMS" /> <link href="https://prismstandard.org/namespaces/1.2/basic/" rel="schema.prism" /> <meta content="text/html; charset=utf-8" http-equiv="Content-Type" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." name="twitter:description" /> <meta content="@ActaCrystD" name="twitter:site" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/rr5177largethumb.jpg" name="twitter:image" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" name="twitter:title" /> <meta content="summary" name="twitter:card" /> <meta content="Acta Crystallographica Section D" property="og:site_name" /> <meta content="article" property="og:type" /> <meta content="300" property="og:image:width" /> <meta content="300" property="og:image:height" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/" property="og:url" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" property="og:title" /> <meta content="en_US" property="og:locale" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/rr5177largethumb.jpg" property="og:image:secureurl" /> <meta content="2021-02-03T13:04:23Z" property="og:updated_time" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/rr5177largethumb.jpg" property="og:image" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." property="og:description" /> <meta content="Image from Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" property="og:image:alt" /> <meta content="" name="DC.coverage" /> <meta content="https://journals.iucr.org/paper?rr5177" name="DC.link" /> <meta content="Copyright (c) 2019 International Union of Crystallography" name="DC.copyright" /> <meta content="Copyright (c) 2019 International Union of Crystallography" name="DC.rights" /> <meta content="PDB" name="DC.subject" /> <meta content="MMCIF" name="DC.subject" /> <meta content="ONEDEP" name="DC.subject" /> <meta content="WWPDB" name="DC.subject" /> <meta content="DATA DICTIONARY" name="DC.subject" /> <meta content="DATA ARCHIVING" name="DC.subject" /> <meta content="BIOCURATION" name="DC.subject" /> <meta content="VALIDATION" name="DC.subject" /> <meta content="MACROMOLECULAR CRYSTALLOGRAPHY" name="DC.subject" /> <meta content="DATA STANDARDS" name="DC.subject" /> <meta content="PDBX/MMCIF FORMAT" name="DC.subject" /> <meta content="PROTEIN DATA BANK" name="DC.subject" /> <meta content="WORLDWIDE PROTEIN DATA BANK" name="DC.subject" /> <meta content="urn:issn:2059-7983" name="DC.source" /> <meta content="Adams, P.D." name="DC.creator" /> <meta content="Afonine, P.V." name="DC.creator" /> <meta content="Baskaran, K." name="DC.creator" /> <meta content="Berman, H.M." name="DC.creator" /> <meta content="Berrisford, J." name="DC.creator" /> <meta content="Bricogne, G." name="DC.creator" /> <meta content="Brown, D.G." name="DC.creator" /> <meta content="Burley, S.K." name="DC.creator" /> <meta content="Chen, M." name="DC.creator" /> <meta content="Feng, Z." name="DC.creator" /> <meta content="Flensburg, C." name="DC.creator" /> <meta content="Gutmanas, A." name="DC.creator" /> <meta content="Hoch, J.C." name="DC.creator" /> <meta content="Ikegawa, Y." name="DC.creator" /> <meta content="Kengaku, Y." name="DC.creator" /> <meta content="Krissinel, E." name="DC.creator" /> <meta content="Kurisu, G." name="DC.creator" /> <meta content="Liang, Y." name="DC.creator" /> <meta content="Liebschner, D." name="DC.creator" /> <meta content="Mak, L." name="DC.creator" /> <meta content="Markley, J.L." name="DC.creator" /> <meta content="Moriarty, N.W." name="DC.creator" /> <meta content="Murshudov, G.N." name="DC.creator" /> <meta content="Noble, M." name="DC.creator" /> <meta content="Peisach, E." name="DC.creator" /> <meta content="Persikova, I." name="DC.creator" /> <meta content="Poon, B.K." name="DC.creator" /> <meta content="Sobolev, O.V." name="DC.creator" /> <meta content="Ulrich, E.L." name="DC.creator" /> <meta content="Velankar, S." name="DC.creator" /> <meta content="Vonrhein, C." name="DC.creator" /> <meta content="Westbrook, J." name="DC.creator" /> <meta content="Wojdyr, M." name="DC.creator" /> <meta content="Yokochi, M." name="DC.creator" /> <meta content="Young, J.Y." name="DC.creator" /> <meta content="doi:10.1107/S2059798319004522" name="DC.identifier" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." name="DC.description" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" name="description" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." name="DC.teaser" /> <meta content="letters to the editor" name="DC.type" /> <meta content="2019-04-08" name="DC.date" /> <meta content="en" name="DC.language" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" name="DC.title" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" name="title" /> <meta content="" name="DC.relation" /> <meta content="text/html" name="DC.format" /> <meta content="International Union of Crystallography" name="DC.publisher" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." name="DCTERMS.abstract" /> <meta content="This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB)." name="citation_abstract" /> <meta content="med@iucr.org" name="prism.rightsAgent" /> <meta content="2059-7983" name="prism.issn" /> <meta content="Acta Crystallographica Section D: Structural Biology" name="prism.publicationName" /> <meta content="2019-04-08" name="prism.publicationDate" /> <meta content="451" name="prism.startingPage" /> <meta content="4" name="prism.number" /> <meta content="2059-7983" name="prism.eissn" /> <meta content="75" name="prism.volume" /> <meta content="454" name="prism.endingPage" /> <meta content="Copyright (c) 2019 International Union of Crystallography" name="prism.copyright" /> <meta content="letters to the editor" name="prism.section" /> <meta content="PDB; MMCIF; ONEDEP; WWPDB; DATA DICTIONARY; DATA ARCHIVING; BIOCURATION; VALIDATION; MACROMOLECULAR CRYSTALLOGRAPHY; DATA STANDARDS; PDBX/MMCIF FORMAT; PROTEIN DATA BANK; WORLDWIDE PROTEIN DATA BANK" name="keywords" /> <meta content="Copyright (c) 2019 International Union of Crystallography" name="copyright" /> <meta content="NOARCHIVE" name="ROBOTS" /> <meta content="Adams, P.D." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="Department of Bioengineering, University of California, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="pdadams@lbl.gov" name="citation_author_email" /> <meta content="Afonine, P.V." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="pafonine@lbl.gov" name="citation_author_email" /> <meta content="Baskaran, K." name="citation_author" /> <meta content="BioMagResBank (BMRB), University of Wisconsin-Madison, Madison, WI 53706, USA" name="citation_author_institution" /> <meta content="kbaskaran2@wisc.edu" name="citation_author_email" /> <meta content="Berman, H.M." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="helen.berman@rcsb.org" name="citation_author_email" /> <meta content="Berrisford, J." name="citation_author" /> <meta content="Protein Data Bank in Europe (PDBe), European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK" name="citation_author_institution" /> <meta content="jmb@ebi.ac.uk" name="citation_author_email" /> <meta content="Bricogne, G." name="citation_author" /> <meta content="Global Phasing Limited, Sheraton House, Castle Park, Cambridge, CB3 0AX, UK" name="citation_author_institution" /> <meta content="gb10@globalphasing.com" name="citation_author_email" /> <meta content="Brown, D.G." name="citation_author" /> <meta content="School of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, UK" name="citation_author_institution" /> <meta content="d.g.brown@kent.ac.uk" name="citation_author_email" /> <meta content="Burley, S.K." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="Rutgers Cancer Institute of New Jersey, Robert Wood Johnson Medical School, New Brunswick, NJ 08903, USA" name="citation_author_institution" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, USA" name="citation_author_institution" /> <meta content="stephen.burley@rcsb.org" name="citation_author_email" /> <meta content="Chen, M." name="citation_author" /> <meta content="Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan" name="citation_author_institution" /> <meta content="cminyu@protein.osaka-u.ac.jp" name="citation_author_email" /> <meta content="Feng, Z." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="zukang.feng@rcsb.org" name="citation_author_email" /> <meta content="Flensburg, C." name="citation_author" /> <meta content="Global Phasing Limited, Sheraton House, Castle Park, Cambridge, CB3 0AX, UK" name="citation_author_institution" /> <meta content="flensburg@globalphasing.com" name="citation_author_email" /> <meta content="Gutmanas, A." name="citation_author" /> <meta content="Protein Data Bank in Europe (PDBe), European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK" name="citation_author_institution" /> <meta content="gutmanas@ebi.ac.uk" name="citation_author_email" /> <meta content="Hoch, J.C." name="citation_author" /> <meta content="BioMagResBank (BMRB), UConn Health, 263 Farmington Avenue, Farmington, CT 06030, USA" name="citation_author_institution" /> <meta content="hoch@uchc.edu" name="citation_author_email" /> <meta content="Ikegawa, Y." name="citation_author" /> <meta content="Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan" name="citation_author_institution" /> <meta content="ym.ikegawa@protein.osaka-u.ac.jp" name="citation_author_email" /> <meta content="Kengaku, Y." name="citation_author" /> <meta content="Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan" name="citation_author_institution" /> <meta content="kengaku@adit.protein.osaka-u.ac.jp" name="citation_author_email" /> <meta content="Krissinel, E." name="citation_author" /> <meta content="CCP4, Research Complex at Harwell (RCaH), Rutherford Appleton Laboratory, Didcot, Oxon OX11 0FA, UK" name="citation_author_institution" /> <meta content="eugene.krissinel@stfc.ac.uk" name="citation_author_email" /> <meta content="Kurisu, G." name="citation_author" /> <meta content="Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan" name="citation_author_institution" /> <meta content="gkurisu@protein.osaka-u.ac.jp" name="citation_author_email" /> <meta content="Liang, Y." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="yuhe.liang@rcsb.org" name="citation_author_email" /> <meta content="Liebschner, D." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="dcliebschner@lbl.gov" name="citation_author_email" /> <meta content="Mak, L." name="citation_author" /> <meta content="Protein Data Bank in Europe (PDBe), European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK" name="citation_author_institution" /> <meta content="lora@ebi.ac.uk" name="citation_author_email" /> <meta content="Markley, J.L." name="citation_author" /> <meta content="BioMagResBank (BMRB), University of Wisconsin-Madison, Madison, WI 53706, USA" name="citation_author_institution" /> <meta content="markley@biochem.wisc.edu" name="citation_author_email" /> <meta content="Moriarty, N.W." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="nwmoriarty@lbl.gov" name="citation_author_email" /> <meta content="Murshudov, G.N." name="citation_author" /> <meta content="MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge, CB2 0QH, UK" name="citation_author_institution" /> <meta content="garib@mrc-lmb.cam.ac.uk" name="citation_author_email" /> <meta content="Noble, M." name="citation_author" /> <meta content="Newcastle University, Framlington Place, Newcastle Upon Tyne, NE2 4HH, UK" name="citation_author_institution" /> <meta content="martin.noble@ncl.ac.uk" name="citation_author_email" /> <meta content="Peisach, E." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="ezra.peisach@rcsb.org" name="citation_author_email" /> <meta content="Persikova, I." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="irina.persikova@rcsb.org" name="citation_author_email" /> <meta content="Poon, B.K." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="bkpoon@lbl.gov" name="citation_author_email" /> <meta content="Sobolev, O.V." name="citation_author" /> <meta content="Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA" name="citation_author_institution" /> <meta content="osobolev@lbl.gov" name="citation_author_email" /> <meta content="Ulrich, E.L." name="citation_author" /> <meta content="BioMagResBank (BMRB), University of Wisconsin-Madison, Madison, WI 53706, USA" name="citation_author_institution" /> <meta content="elu@bmrb.wisc.edu" name="citation_author_email" /> <meta content="Velankar, S." name="citation_author" /> <meta content="Protein Data Bank in Europe (PDBe), European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK" name="citation_author_institution" /> <meta content="sameer@ebi.ac.uk" name="citation_author_email" /> <meta content="Vonrhein, C." name="citation_author" /> <meta content="Global Phasing Limited, Sheraton House, Castle Park, Cambridge, CB3 0AX, UK" name="citation_author_institution" /> <meta content="vonrhein@globalphasing.com" name="citation_author_email" /> <meta content="Westbrook, J." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="john.westbrook@rcsb.org" name="citation_author_email" /> <meta content="Wojdyr, M." name="citation_author" /> <meta content="Global Phasing Limited, Sheraton House, Castle Park, Cambridge, CB3 0AX, UK" name="citation_author_institution" /> <meta content="CCP4, Research Complex at Harwell (RCaH), Rutherford Appleton Laboratory, Didcot, Oxon OX11 0FA, UK" name="citation_author_institution" /> <meta content="wojdyr@gmail.com" name="citation_author_email" /> <meta content="Yokochi, M." name="citation_author" /> <meta content="Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan" name="citation_author_institution" /> <meta content="yokochi@protein.osaka-u.ac.jp" name="citation_author_email" /> <meta content="Young, J.Y." name="citation_author" /> <meta content="Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA" name="citation_author_institution" /> <meta content="jasmine.young@rcsb.org" name="citation_author_email" /> <meta content="2019-04-08" name="citation_online_date" /> <meta content="4" name="citation_issue" /> <meta content="en" name="citation_language" /> <meta content="Acta Cryst D" name="citation_journal_abbrev" /> <meta content="Acta Cryst Sect D" name="citation_journal_abbrev" /> <meta content="Acta Crystallogr D" name="citation_journal_abbrev" /> <meta content="Acta Crystallogr Sect D" name="citation_journal_abbrev" /> <meta content="Acta Crystallogr D Struct Biol" name="citation_journal_abbrev" /> <meta content="Acta Crystallogr Sect D Struct Biol" name="citation_journal_abbrev" /> <meta content="10.1107/S2059798319004522" name="citation_doi" /> <meta content="https://doi.org/10.1107/S2059798319004522" name="prism.doi" /> <meta content="PDB; MMCIF; ONEDEP; WWPDB; DATA DICTIONARY; DATA ARCHIVING; BIOCURATION; VALIDATION; MACROMOLECULAR CRYSTALLOGRAPHY; DATA STANDARDS; PDBX/MMCIF FORMAT; PROTEIN DATA BANK; WORLDWIDE PROTEIN DATA BANK" name="citation_keywords" /> <meta content="2059-7983" name="citation_issn" /> <meta content="International Union of Crystallography" name="citation_publisher" /> <meta content="454" name="citation_lastpage" /> <meta content="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" name="citation_title" /> <meta content="Acta Crystallographica Section D: Structural Biology" name="citation_journal_title" /> <meta content="2019-04-01" name="citation_date" /> <meta content="2019" name="citation_year" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/" name="citation_fulltext_url" /> <meta content="https://journals.iucr.org/d/issues/2019/04/00/rr5177/rr5177.pdf" name="citation_pdf_url" /> <meta content="https://journals.iucr.org/paper?rr5177" name="citation_abstract_html_url" /> <meta content="451" name="citation_firstpage" /> <meta content="citation_author=Adams P. D.; citation_author=Afonine P. V.; citation_author=Bunkóczi G.; citation_author=Chen V. B.; citation_author=Davis I. W.; citation_author=Echols N.; citation_author=Headd J. J.; citation_author=Hung L.-W.; citation_author=Kapral G. J.; citation_author=Grosse-Kunstleve R. W.; citation_author=McCoy A. J.; citation_author=Moriarty N. W.; citation_author=Oeffner R.; citation_author=Read R. J.; citation_author=Richardson D. C.; citation_author=Richardson J. S.; citation_author=Terwilliger T. C.; citation_author=Zwart P. H.; citation_year=2010; citation_journal_title=Acta Cryst. D; citation_volume=66; citation_firstpage=213; citation_lastpage=221; " name="citation_reference" /> <meta content="Bekker, G. J., Nakamura, H. & Kinjo, A. R. (2016). J. Cheminform, 8, 42, 1-5." name="citation_reference" /> <meta content="citation_author=Berman H. M.; citation_author=Henrick K.; citation_author=Nakamura H.; citation_year=2003; citation_journal_title=Nat. Struct. Biol.; citation_volume=10; citation_firstpage=980; " name="citation_reference" /> <meta content="citation_author=Bernstein H. J.; citation_year=2000; citation_journal_title=Trends Biochem. Sci.; citation_volume=25; citation_firstpage=453; citation_lastpage=455; " name="citation_reference" /> <meta content="citation_author=Blanc E.; citation_author=Roversi P.; citation_author=Vonrhein C.; citation_author=Flensburg C.; citation_author=Lea S. M.; citation_author=Bricogne G.; citation_year=2004; citation_journal_title=Acta Cryst. D; citation_volume=60; citation_firstpage=2210; citation_lastpage=2221; " name="citation_reference" /> <meta content="Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). BUSTER, Global Phasing Ltd., Cambridge, UK." name="citation_reference" /> <meta content="citation_author=Brown A.; citation_author=Long F.; citation_author=Nicholls R. A.; citation_author=Toots J.; citation_author=Emsley P.; citation_author=Murshudov G.; citation_year=2015; citation_journal_title=Acta Cryst. D; citation_volume=71; citation_firstpage=136; citation_lastpage=153; " name="citation_reference" /> <meta content="DeLano, W. (2002). The pyMOL molecular graphics system. https://www.pymol.org." name="citation_reference" /> <meta content="Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005a). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 144-198. Dordrecht, The Netherlands: Springer." name="citation_reference" /> <meta content="Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005b). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 295-443. Dordrecht, The Netherlands: Springer." name="citation_reference" /> <meta content="citation_author=Goddard T. D.; citation_author=Huang C. C.; citation_author=Meng E. C.; citation_author=Pettersen E. F.; citation_author=Couch G. S.; citation_author=Morris J. H.; citation_author=Ferrin T. E.; citation_year=2018; citation_journal_title=Protein Sci.; citation_volume=27; citation_firstpage=14; citation_lastpage=25; " name="citation_reference" /> <meta content="citation_author=Haas J.; citation_author=Roth S.; citation_author=Arnold K.; citation_author=Kiefer F.; citation_author=Schmidt T.; citation_author=Bordoli L.; citation_author=Schwede T.; citation_year=2013; citation_journal_title=Database; citation_volume=2013; citation_firstpage=bat031.; " name="citation_reference" /> <meta content="citation_author=Hall S. R.; citation_author=Allen F. H.; citation_author=Brown I. D.; citation_year=1991; citation_journal_title=Acta Cryst. A; citation_volume=47; citation_firstpage=655; citation_lastpage=685; " name="citation_reference" /> <meta content="citation_author=Hanson R. M.; citation_year=2010; citation_journal_title=J. Appl. Cryst.; citation_volume=43; citation_firstpage=1250; citation_lastpage=1260; " name="citation_reference" /> <meta content="citation_author=Hanson R. M.; citation_author=Prilusky J.; citation_author=Renjian Z.; citation_author=Nakane T.; citation_author=Sussman J. L.; citation_year=2013; citation_journal_title=Isr. J. Chem.; citation_volume=53; citation_firstpage=207; citation_lastpage=216; " name="citation_reference" /> <meta content="citation_author=Humphrey W.; citation_author=Dalke A.; citation_author=Schulten K.; citation_year=1996; citation_journal_title=J. Mol. Graph.; citation_volume=14; citation_firstpage=33; citation_lastpage=38; " name="citation_reference" /> <meta content="citation_author=Kachala M.; citation_author=Westbrook J.; citation_author=Svergun D.; citation_year=2016; citation_journal_title=J. Appl. Cryst.; citation_volume=49; citation_firstpage=302; citation_lastpage=310; " name="citation_reference" /> <meta content="citation_author=Krissinel E.; citation_author=Uski V.; citation_author=Lebedev A.; citation_author=Winn M.; citation_author=Ballard C.; citation_year=2018; citation_journal_title=Acta Cryst. D; citation_volume=74; citation_firstpage=143; citation_lastpage=151; " name="citation_reference" /> <meta content="citation_author=Lawson C. L.; citation_author=Dutta S.; citation_author=Westbrook J. D.; citation_author=Henrick K.; citation_author=Berman H. M.; citation_year=2008; citation_journal_title=Acta Cryst. D; citation_volume=64; citation_firstpage=874; citation_lastpage=882; " name="citation_reference" /> <meta content="citation_author=Malfois M.; citation_author=Svergun D. I.; citation_year=2000; citation_journal_title=J. Appl. Cryst.; citation_volume=33; citation_firstpage=812; citation_lastpage=816; " name="citation_reference" /> <meta content="citation_author=Murshudov G. N.; citation_author=Skubák P.; citation_author=Lebedev A. A.; citation_author=Pannu N. S.; citation_author=Steiner R. A.; citation_author=Nicholls R. A.; citation_author=Winn M. D.; citation_author=Long F.; citation_author=Vagin A. A.; citation_year=2011; citation_journal_title=Acta Cryst. D; citation_volume=67; citation_firstpage=355; citation_lastpage=367; " name="citation_reference" /> <meta content="citation_author=Potterton L.; citation_author=Agirre J.; citation_author=Ballard C.; citation_author=Cowtan K.; citation_author=Dodson E.; citation_author=Evans P. R.; citation_author=Jenkins H. T.; citation_author=Keegan R.; citation_author=Krissinel E.; citation_author=Stevenson K.; citation_author=Lebedev A.; citation_author=McNicholas S. J.; citation_author=Nicholls R. A.; citation_author=Noble M.; citation_author=Pannu N. S.; citation_author=Roth C.; citation_author=Sheldrick G.; citation_author=Skubak P.; citation_author=Turkenburg J.; citation_author=Uski V.; citation_author=von Delft F.; citation_author=Waterman D.; citation_author=Wilson K.; citation_author=Winn M.; citation_author=Wojdyr M.; citation_year=2018; citation_journal_title=Acta Cryst. D; citation_volume=74; citation_firstpage=68; citation_lastpage=84; " name="citation_reference" /> <meta content="citation_author=Potterton L.; citation_author=McNicholas S.; citation_author=Krissinel E.; citation_author=Gruber J.; citation_author=Cowtan K.; citation_author=Emsley P.; citation_author=Murshudov G. N.; citation_author=Cohen S.; citation_author=Perrakis A.; citation_author=Noble M.; citation_year=2004; citation_journal_title=Acta Cryst. D; citation_volume=60; citation_firstpage=2288; citation_lastpage=2294; " name="citation_reference" /> <meta content="citation_author=Protein Data Bank; citation_year=1971; citation_journal_title=Nature New Biol.; citation_volume=233; citation_firstpage=223; " name="citation_reference" /> <meta content="citation_author=Rose A. S.; citation_author=Bradley A. R.; citation_author=Valasatava Y.; citation_author=Duarte J. M.; citation_author=Prlić A.; citation_author=Rose P. W.; citation_year=2018; citation_journal_title=Bioinformatics; citation_volume=; citation_firstpage=bty419.; " name="citation_reference" /> <meta content="citation_author=Sehnal D.; citation_author=Deshpande M.; citation_author=Vařeková R. S.; citation_author=Mir S.; citation_author=Berka K.; citation_author=Midlik A.; citation_author=Pravda L.; citation_author=Velankar S.; citation_author=Koča J.; citation_year=2017; citation_journal_title=Nat. Methods; citation_volume=14; citation_firstpage=1121; citation_lastpage=1122; " name="citation_reference" /> <meta content="citation_author=Ulrich E. L.; citation_author=Argentar D.; citation_author=Klimowicz A.; citation_author=Markley J. L.; citation_year=1996; citation_journal_title=Acta Cryst. A; citation_volume=52; citation_firstpage=C577; citation_lastpage=C577.; " name="citation_reference" /> <meta content="Ulrich, E. L., Baskaran, K., Dashti, H., Ioannidis, Y. E., Livny, M., Romero, P. R., Maziuk, D., Wedell, J. R., Yao, H., Eghbalnia, H. R., Hoch, J. C. & Markley, J. L. (2018). J. Biomol. NMR, pp. 1-5." name="citation_reference" /> <meta content="Westbrook, J., Henrick, K., Ulrich, E. L. & Berman, H. M. (2005). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 195-198. Dordrecht, The Netherlands: Springer." name="citation_reference" /> <meta content="Westbrook, J. D. & Fitzgerald, P. M. D. (2009). Structural Bioinformatics, 2nd ed, edited by P. E. Bourne & J. Gu, pp. 271-291. Hoboken, NJ: John Wiley & Sons, Inc." name="citation_reference" /> <meta content="Wilkinson, M. D., Dumontier, M., Aalbersberg, I. J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J. W., da Silva Santos, L. B., Bourne, P. E., Bouwman, J., Brookes, A. J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C. T., Finkers, R., Gonzalez-Beltran, A., Gray, A. J., Groth, P., Goble, C., Grethe, J. S., Heringa, J., t. Hoen, P. A., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S. J., Martone, M. E., Mons, A., Packer, A. L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S. A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M. A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J. & Mons, B. (2016). Sci Data, 3, 1-9." name="citation_reference" /> <meta content="wwPDB consortium. (2019). Nucleic Acids Res. 47, D520-D528." name="citation_reference" /> <meta content="citation_author=Yang H.; citation_author=Guranovic V.; citation_author=Dutta S.; citation_author=Feng Z.; citation_author=Berman H. M.; citation_author=Westbrook J. D.; citation_year=2004; citation_journal_title=Acta Cryst. D; citation_volume=60; citation_firstpage=1833; citation_lastpage=1839; " name="citation_reference" /> <meta content="citation_author=Young J. Y.; citation_author=Westbrook J. D.; citation_author=Feng Z.; citation_author=Peisach E.; citation_author=Persikova I.; citation_author=Sala R.; citation_author=Sen S.; citation_author=Berrisford J. M.; citation_author=Swaminathan G. J.; citation_author=Oldfield T. J.; citation_author=Gutmanas A.; citation_author=Igarashi R.; citation_author=Armstrong D. R.; citation_author=Baskaran K.; citation_author=Chen L.; citation_author=Chen M.; citation_author=Clark A. R.; citation_author=Di Costanzo L.; citation_author=Dimitropoulos D.; citation_author=Gao G.; citation_author=Ghosh S.; citation_author=Gore S.; citation_author=Guranovic V.; citation_author=Hendrickx P. M. S.; citation_author=Hudson B. P.; citation_author=Ikegawa Y.; citation_author=Kengaku Y.; citation_author=Lawson C. L.; citation_author=Liang Y.; citation_author=Mak L.; citation_author=Mukhopadhyay A.; citation_author=Narayanan B.; citation_author=Nishiyama K.; citation_author=Patwardhan A.; citation_author=Sahni G.; citation_author=Sanz-Garcia E.; citation_author=Sato J.; citation_author=Sekharan M. R.; citation_author=Shao C.; citation_author=Smart O. S.; citation_author=Tan L.; citation_author=van Ginkel G.; citation_author=Yang H.; citation_author=Zhuravleva M. A.; citation_author=Markley J. L.; citation_author=Nakamura H.; citation_author=Kurisu G.; citation_author=Kleywegt G. J.; citation_author=Velankar S.; citation_author=Berman H. M.; citation_author=Burley S. K.; citation_year=2018; citation_journal_title=Database; citation_volume=2018; citation_firstpage=bay002.; " name="citation_reference" /> <meta content="citation_author=Young J. Y.; citation_author=Westbrook J. D.; citation_author=Feng Z.; citation_author=Sala R.; citation_author=Peisach E.; citation_author=Oldfield T. J.; citation_author=Sen S.; citation_author=Gutmanas A.; citation_author=Armstrong D. R.; citation_author=Berrisford J. M.; citation_author=Chen L.; citation_author=Chen M.; citation_author=Di Costanzo L.; citation_author=Dimitropoulos D.; citation_author=Gao G.; citation_author=Ghosh S.; citation_author=Gore S.; citation_author=Guranovic V.; citation_author=Hendrickx P. M. S.; citation_author=Hudson B. P.; citation_author=Igarashi R.; citation_author=Ikegawa Y.; citation_author=Kobayashi N.; citation_author=Lawson C. L.; citation_author=Liang Y.; citation_author=Mading S.; citation_author=Mak L.; citation_author=Mir M. S.; citation_author=Mukhopadhyay A.; citation_author=Patwardhan A.; citation_author=Persikova I.; citation_author=Rinaldi L.; citation_author=Sanz-Garcia E.; citation_author=Sekharan M. R.; citation_author=Shao C.; citation_author=Swaminathan G. J.; citation_author=Tan L.; citation_author=Ulrich E. L.; citation_author=van Ginkel G.; citation_author=Yamashita R.; citation_author=Yang H.; citation_author=Zhuravleva M. A.; citation_author=Quesada M.; citation_author=Kleywegt G. J.; citation_author=Berman H. M.; citation_author=Markley J. L.; citation_author=Nakamura H.; citation_author=Velankar S.; citation_author=Burley S. K.; citation_year=2017; citation_journal_title=Structure; citation_volume=25; citation_firstpage=536; citation_lastpage=545; " name="citation_reference" /> <meta content="75" name="citation_volume" /> <meta content="width=device-width, initial-scale=1.0" name="viewport" /> <link href="//code.jquery.com/ui/1.10.0/themes/base/jquery-ui.css" rel="stylesheet" /> <link href="/style/debugging.css" rel="stylesheet" type="text/css" /> <link href="/style/iustyle1.css" rel="stylesheet" type="text/css" /> <link href="/style/iustyle2.css" media="all and (min-width: 20px)" rel="stylesheet" type="text/css" />     <link href="/style/iustyleprint.css" media="print" rel="stylesheet" type="text/css" />   </head> <body>   <div id="jpage_d"><div id="article"> <div id="header"> <div id="hd_top"> <div id="hd_icon"> <table class="layout" id="hd_jicon" style=""><tr><td><a href="/d"><img alt="Journal logo" class="jicon" src="//journals.iucr.org/logos/jicons/d_96x112.png" /></a></td><td><span class="hd_jicon_actatitle">Acta Crystallographica Section D<br /></span> <span class="hd_jicon_actatitle_narrow">Acta Crystallographica<br />Section D</span> <span class="hd_jicon_subtitle">STRUCTURAL BIOLOGY</span> </td></tr></table> </div> <div id="hd_right"> <div id="hd_mlink"> <a class="hd_blink" href="//journals.iucr.org" id="hd_cjoi" title="Crystallography Journals Online"><img alt="Journals Logo" height="20px" src="//journals.iucr.org/logos/iucr_journals_logo_spaces.png" /></a> <a class="hd_blink" href="https://www.iucr.org" id="hd_iucr" title="International Union of Crystallography">IUCr</a> <a class="hd_blink" href="https://it.iucr.org" id="hd_it" title="International Tables">IT</a> <a class="hd_blink" href="https://wdc.iucr.org" id="hd_wdc" title="World Directory of Crystallographers">WDC</a> </div> <form accept-charset="utf-8" action="//scripts.iucr.org/cgi-bin/full_search" class="inputWrap" id="hd_search_form" method="post"> <div id="hd_search"> <label for="hd_words">search IUCr Journals</label><input id="hd_words" name="words" title="Search IUCr Journals" type="text" value="" /> <input id="hd_go" name="Action" type="submit" value="GO" /> </div> </form> </div> </div> <div class="clear"></div> <div id="hd_navigate"> <a class="hd_navlink" href="/d/">home </a> <a class="hd_navlink" href="/d/services/archive.html">archive </a> <a class="hd_navlink" href="/d/services/editors.html">editors </a> <a class="hd_navlink" href="/d/services/authorservices.html">for authors </a> <a class="hd_navlink" href="/d/services/readerservices.html">for readers </a> <a class="hd_navlink" href="/d/services/submit.html">submit </a> <a class="hd_navlink" href="/services/subscriberservices.html">subscribe </a> <a class="hd_navlink" href="/d/services/openaccess.html">open access </a> </div> <div id="hd_navigatesmall"> <div class="hd_navigatetitle hide"> <img alt="" class="" src="/logos/arrows/smarrr_white.png" /><img alt="" class="hide" src="/logos/arrows/smarrd_white.png" />journal menu</div> <div class="sitelink hide"> <a class="hd_navlink" href="/d/">home </a> <a class="hd_navlink" href="/d/services/archive.html">archive </a> <a class="hd_navlink" href="/d/services/editors.html">editors </a> <a class="hd_navlink" href="/d/services/authorservices.html">for authors </a> <a class="hd_navlink" href="/d/services/readerservices.html">for readers </a> <a class="hd_navlink" href="/d/services/submit.html">submit </a> <a class="hd_navlink" href="/services/subscriberservices.html">subscribe </a> <a class="hd_navlink" href="/d/services/openaccess.html">open access </a> </div> </div> </div> <div id="pagebody"> <div class="layout_cjo_singlecolumn"> <div class="article" id="main" style=""> <div id="art_leftbox"> <div class="article_functions af_vertical">  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/index.html" title="Issue contents"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_contents" src="/logos/buttonlogos/issue.png" style="top: 4px; left: 0px;" title="Issue contents" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/index.html" title="Issue contents">Issue contents</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/rr5177/rr5177.pdf" title="PDF"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_pdf" src="/logos/buttonlogos/pdf.png" style="top: 40px; left: 0px;" title="Download PDF of article" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/rr5177/rr5177.pdf" title="PDF">Download PDF of article</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="" title="Navigation"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_tocs" src="/logos/buttonlogos/navigate.png" style="top: 76px; left: 0px;" title="Navigation" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Navigation</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <br /><ul> <li><a href="#References">References</a></li> </ul> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/services/help/highlight.html" title="highlighting"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_highlight" src="/logos/buttonlogos/settings.png" style="top: 112px; left: 0px;" title="highlighting" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Highlighting</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <br /> <span class="optionbuttons" style="display: inline;"> Dictionary of Crystallography <a class="ref_lookup_button_yellow" href="#" title="Dictionary of Crystallography"> <img alt="reference" border="0" class="yellowimg" src="/logos/buttonlogos/unchecked.png" /> </a><br /> IUPAC Gold Book <a class="ref_lookup_button_orange" href="#" title="IUPAC Gold Book"> <img alt="reference" border="0" class="orangeimg" src="/logos/buttonlogos/unchecked.png" /> </a> </span><br /> <span class="hidemore"><a href="/services/help/highlight.html">more ...</a></span> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="https://scripts.iucr.org/cgi-bin/biblio_page?rr5177" title="Download citation"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_citation" src="/logos/buttonlogos/citation.png" style="top: 148px; left: 0px;" title="Download citation" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Download citation</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <form action="//scripts.iucr.org/cgi-bin/biblio" method="post"><table class="citation"><tbody><tr><td align="right">Format<input name="cnor" type="hidden" value="rr5177" /></td><td align="right"><input checked="checked" name="saveas" type="radio" value="BIBTeX" /></td><td align="left">BIBTeX</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="EndNote" /></td><td align="left">EndNote</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="RefMan" /></td><td align="left">RefMan</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="Refer" /></td><td align="left">Refer</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="Medline" /></td><td align="left">Medline</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="CIF" /></td><td align="left">CIF</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="SGML" /></td><td align="left">SGML</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="plaintext" /></td><td align="left">Plain Text</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="text" /></td><td align="left">Text</td></tr><tr><td align="center" colspan="3"><input class="downloadbutton" name="Action" type="submit" value="download" /></td></tr></tbody></table></form> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="https://scripts.iucr.org/cgi-bin/citedin?rr5177" title="Statistics"> <img alt="" class="art_icon downloads" id="rr5177_divwide" src="/logos/buttonlogos/pageviews.png" style="top: 184px; left: 0px;" title="Statistics" /> </a> </div> <div class="popup" style="opacity: 0;"> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <div class="" id="rr5177_stats"><span class="popuphd"><a href="https://scripts.iucr.org/cgi-bin/citedin?rr5177" title="Statistics">Article statistics</a></span></div> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a addthis:description="" addthis:title="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" addthis:url="https://doi.org/10.1107/S2059798319004522" class="addthis_button_compact" href="#" id="cr"> <img alt="share" class="art_icon" onclick="$('#pr').css('display','none')" src="/logos/buttonlogos/addthis.png" style="top: 220px; left: 0px;" /> </a> </div> <div class="popup" id="pr" style="opacity: 0;"> <span class="popuphd" onclick="$(this).parent().css('display','none');$('#cr').trigger('click');return false;"><a href="" onclick="return false;">Share</a></span><img alt="close" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/cb5112/" title="Previous article"> <img alt="" class="art_icon" id="art_leftbox_rr5177_vertical_previousarticle" src="/logos/buttonlogos/previous_art.png" style="top: 256px; left: 0px;" title="Previous article" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/cb5112/" title="Previous article">Previous article</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div> </div> </div> <div id="art_leftbox_narrow"> <div class="article_functions af_horizontal">  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/cb5112/" title="Previous article"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_previousarticle" src="/logos/buttonlogos/previous_art.png" style="top: 12px; left: 0px; width: 20px;" title="Previous article" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/cb5112/" title="Previous article">Previous article</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/index.html" title="Issue contents"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_contents" src="/logos/buttonlogos/issue.png" style="top: 12px; left: 23px; width: 20px;" title="Issue contents" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/index.html" title="Issue contents">Issue contents</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/d/issues/2019/04/00/rr5177/rr5177.pdf" title="PDF"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_pdf" src="/logos/buttonlogos/pdf.png" style="top: 12px; left: 46px; width: 20px;" title="Download PDF of article" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd"><a href="/d/issues/2019/04/00/rr5177/rr5177.pdf" title="PDF">Download PDF of article</a></span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="" title="Navigation"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_tocs" src="/logos/buttonlogos/navigate.png" style="top: 12px; left: 69px; width: 20px;" title="Navigation" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Navigation</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <br /><ul> <li><a href="#References">References</a></li> </ul> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="/services/help/highlight.html" title="highlighting"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_highlight" src="/logos/buttonlogos/settings.png" style="top: 12px; left: 92px; width: 20px;" title="highlighting" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Highlighting</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <br /> <span class="optionbuttons" style="display: inline;"> Dictionary of Crystallography <a class="ref_lookup_button_yellow" href="#" title="Dictionary of Crystallography"> <img alt="reference" border="0" class="yellowimg" src="/logos/buttonlogos/unchecked.png" /> </a><br /> IUPAC Gold Book <a class="ref_lookup_button_orange" href="#" title="IUPAC Gold Book"> <img alt="reference" border="0" class="orangeimg" src="/logos/buttonlogos/unchecked.png" /> </a> </span><br /> <span class="hidemore"><a href="/services/help/highlight.html">more ...</a></span> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="https://scripts.iucr.org/cgi-bin/biblio_page?rr5177" title="Download citation"> <img alt="" class="art_icon" id="art_leftbox_narrow_rr5177_horizontal_citation" src="/logos/buttonlogos/citation.png" style="top: 12px; left: 115px; width: 20px;" title="Download citation" /> </a> </div> <div class="popup" style="opacity: 0;"> <span class="popuphd">Download citation</span> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <form action="//scripts.iucr.org/cgi-bin/biblio" method="post"><table class="citation"><tbody><tr><td align="right">Format<input name="cnor" type="hidden" value="rr5177" /></td><td align="right"><input checked="checked" name="saveas" type="radio" value="BIBTeX" /></td><td align="left">BIBTeX</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="EndNote" /></td><td align="left">EndNote</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="RefMan" /></td><td align="left">RefMan</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="Refer" /></td><td align="left">Refer</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="Medline" /></td><td align="left">Medline</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="CIF" /></td><td align="left">CIF</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="SGML" /></td><td align="left">SGML</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="plaintext" /></td><td align="left">Plain Text</td></tr><tr><td></td><td align="right"><input name="saveas" type="radio" value="text" /></td><td align="left">Text</td></tr><tr><td align="center" colspan="3"><input class="downloadbutton" name="Action" type="submit" value="download" /></td></tr></tbody></table></form> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a href="https://scripts.iucr.org/cgi-bin/citedin?rr5177" title="Statistics"> <img alt="" class="art_icon downloads" id="rr5177_divnrw" src="/logos/buttonlogos/pageviews.png" style="top: 12px; left: 138px; width: 20px;" title="Statistics" /> </a> </div> <div class="popup" style="opacity: 0;"> <img alt="cross.png" class="but_close" src="/logos/buttonlogos/cross.png" /> <div class="" id="rr5177_stnar"><span class="popuphd"><a href="https://scripts.iucr.org/cgi-bin/citedin?rr5177" title="Statistics">Article statistics</a></span></div> </div> </div>  <div class="bubbleInfo"> <div class="sidebutton"> <a addthis:description="" addthis:title="Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)" addthis:url="https://doi.org/10.1107/S2059798319004522" class="addthis_button_compact" href="#" id="cl"> <img alt="share" class="art_icon" onclick="$('#pl').css('display','none')" src="/logos/buttonlogos/addthis.png" style="top: 12px; left: 161px; width: 20px;" /> </a> </div> <div class="popup" id="pl" style="opacity: 0;"> <span class="popuphd" onclick="$(this).parent().css('display','none');$('#cl').trigger('click');return false;"><a href="" onclick="return false;">Share</a></span><img alt="close" class="but_close" src="/logos/buttonlogos/cross.png" /> </div> </div> </div> </div> <div class="clear"></div> <div id="iucr-art"><div id="fm"> <h2 class="mainheading"><a id="top">letters to the editor</a><span style="display:none">$\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}$</span></h2><div class="jinfo_header jinfo_header_article"> <div class="jh_catchline"> <div class="jh_left"> <div class="jicon_d"><table class="layout" style=""><tr><td><a href="/d"><img alt="Journal logo" class="jicon" src="//journals.iucr.org/logos/jicons/d_96x112.png" /></a></td><td><span class="jicon_logotitle">STRUCTURAL<br />BIOLOGY</span></td></tr></table></div> <div class="clear"></div> <div class="jh_issn">ISSN: 2059-7983</div><div class="clear"></div> </div> <div class="jh_right"> <div class="jh_issueinfo"><span class="jh_volume" style=""><a href="/d/services/archive.html" style=""><span style="">Volume 75</span></a></span><span class="jh_biblspace" style="">|</span> <span class="jh_part"><a href="../index.html">Part 4</a></span><span class="jh_biblspace" style="">|</span> <span class="jh_monthandyear"><a href="../index.html"><span style="">April 2019</span></a></span><span class="jh_biblspace" style="">|</span> <span class="jh_pages">Pages 451-454</span><br /></div><div class="clear"></div> <div class="jh_doi"> <span class="doi_catchline"><a href="https://doi.org/10.1107/S2059798319004522">https://doi.org/10.1107/S2059798319004522</a></span> </div><div class="clear"></div> <div class="jh_openaccesslogo"><div class="freelogo"><div class="oalogotext" style="" title="">Free <img alt="Open Access" class="oalogo" src="/logos/open.png" /></div></div> </div> <div class="clear"></div> </div><div class="clear"></div> </div> </div><div id="right_hand_title_box"> <div id="atl"> <h2>Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)</h2> </div>  <div style="float: right; text-align: right; width: 100px;"> <script src="https://crossmark-cdn.crossref.org/widget/v2.0/widget.js"></script> <a data-target="crossmark"><img alt="CROSSMARK_Color_square_no_text.svg" src="https://crossmark-cdn.crossref.org/widget/v2.0/logos/CROSSMARK_Color_square_no_text.svg" width="60" /></a> </div>  <div id="aug"> <div class="au"> <b> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Adams%2C%20P%2ED%2E"><span class="au">Paul D. Adams</span></a>,<a href="#oida"><sup>a,</sup></a><a href="#oidb"><sup>b</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Afonine%2C%20P%2EV%2E"><span class="au">Pavel V. Afonine</span></a>,<a href="#oida"><sup>a</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Baskaran%2C%20K%2E"><span class="au">Kumaran Baskaran</span></a>,<a href="#oidc"><sup>c</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Berman%2C%20H%2EM%2E"><span class="au">Helen M. Berman</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Berrisford%2C%20J%2E"><span class="au">John Berrisford</span></a>,<a href="#oide"><sup>e</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Bricogne%2C%20G%2E"><span class="au">Gerard Bricogne</span></a>,<a href="#oidf"><sup>f</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Brown%2C%20D%2EG%2E"><span class="au">David G. Brown</span></a>,<a href="#oidg"><sup>g</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Burley%2C%20S%2EK%2E"><span class="au">Stephen K. Burley</span></a>,<a href="#oidd"><sup>d,</sup></a><a href="#oidh"><sup>h,</sup></a><a href="#oidi"><sup>i</sup></a><a href="#cor"><sup>*</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Chen%2C%20M%2E"><span class="au">Minyu Chen</span></a>,<a href="#oidj"><sup>j</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Feng%2C%20Z%2E"><span class="au">Zukang Feng</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Flensburg%2C%20C%2E"><span class="au">Claus Flensburg</span></a>,<a href="#oidf"><sup>f</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Gutmanas%2C%20A%2E"><span class="au">Aleksandras Gutmanas</span></a>,<a href="#oide"><sup>e</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Hoch%2C%20J%2EC%2E"><span class="au">Jeffrey C. Hoch</span></a>,<a href="#oidk"><sup>k</sup></a><a href="#cor"><sup>*</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Ikegawa%2C%20Y%2E"><span class="au">Yasuyo Ikegawa</span></a>,<a href="#oidj"><sup>j</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Kengaku%2C%20Y%2E"><span class="au">Yumiko Kengaku</span></a>,<a href="#oidj"><sup>j</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Krissinel%2C%20E%2E"><span class="au">Eugene Krissinel</span></a>,<a href="#oidl"><sup>l</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Kurisu%2C%20G%2E"><span class="au">Genji Kurisu</span></a>,<a href="#oidj"><sup>j</sup></a><a href="#cor"><sup>*</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Liang%2C%20Y%2E"><span class="au">Yuhe Liang</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Liebschner%2C%20D%2E"><span class="au">Dorothee Liebschner</span></a>,<a href="#oida"><sup>a</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Mak%2C%20L%2E"><span class="au">Lora Mak</span></a>,<a href="#oide"><sup>e</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Markley%2C%20J%2EL%2E"><span class="au">John L. Markley</span></a>,<a href="#oidc"><sup>c</sup></a><a href="#cor"><sup>*</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Moriarty%2C%20N%2EW%2E"><span class="au">Nigel W. Moriarty</span></a>,<a href="#oida"><sup>a</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Murshudov%2C%20G%2EN%2E"><span class="au">Garib N. Murshudov</span></a>,<a href="#oidm"><sup>m</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Noble%2C%20M%2E"><span class="au">Martin Noble</span></a>,<a href="#oidn"><sup>n</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Peisach%2C%20E%2E"><span class="au">Ezra Peisach</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Persikova%2C%20I%2E"><span class="au">Irina Persikova</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Poon%2C%20B%2EK%2E"><span class="au">Billy K. Poon</span></a>,<a href="#oida"><sup>a</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Sobolev%2C%20O%2EV%2E"><span class="au">Oleg V. Sobolev</span></a>,<a href="#oida"><sup>a</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Ulrich%2C%20E%2EL%2E"><span class="au">Eldon L. Ulrich</span></a>,<a href="#oidc"><sup>c</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Velankar%2C%20S%2E"><span class="au">Sameer Velankar</span></a>,<a href="#oide"><sup>e</sup></a><a href="#cor"><sup>*</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Vonrhein%2C%20C%2E"><span class="au">Clemens Vonrhein</span></a>,<a href="#oidf"><sup>f</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Westbrook%2C%20J%2E"><span class="au">John Westbrook</span></a>,<a href="#oidd"><sup>d</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wojdyr%2C%20M%2E"><span class="au">Marcin Wojdyr</span></a>,<a href="#oidf"><sup>f,</sup></a><a href="#oidl"><sup>l</sup></a> <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Yokochi%2C%20M%2E"><span class="au">Masashi Yokochi</span></a><a href="#oidj"><sup>j</sup></a> and <a href="https://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Young%2C%20J%2EY%2E"><span class="au">Jasmine Y. Young</span></a><a href="#oidd"><sup>d</sup></a></b> </div> <div id="aff"> <p><span class="font_size_2"><a id="oida"><sup><b>a</b></sup></a>Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, <a id="oidb"><sup><b>b</b></sup></a>Department of Bioengineering, University of California, Berkeley, CA 94720, USA, <a id="oidc"><sup><b>c</b></sup></a>BioMagResBank (BMRB), University of Wisconsin-Madison, Madison, WI 53706, USA, <a id="oidd"><sup><b>d</b></sup></a>Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA, <a id="oide"><sup><b>e</b></sup></a>Protein Data Bank in Europe (PDBe), European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK, <a id="oidf"><sup><b>f</b></sup></a>Global Phasing Limited, Sheraton House, Castle Park, Cambridge, CB3 0AX, UK, <a id="oidg"><sup><b>g</b></sup></a>School of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, UK, <a id="oidh"><sup><b>h</b></sup></a>Rutgers Cancer Institute of New Jersey, Robert Wood Johnson Medical School, New Brunswick, NJ 08903, USA, <a id="oidi"><sup><b>i</b></sup></a>Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, USA, <a id="oidj"><sup><b>j</b></sup></a>Protein Data Bank Japan (PDBj), Institute for Protein Research, Osaka University, Osaka, 565-0871, Japan, <a id="oidk"><sup><b>k</b></sup></a>BioMagResBank (BMRB), UConn Health, 263 Farmington Avenue, Farmington, CT 06030, USA, <a id="oidl"><sup><b>l</b></sup></a>CCP4, Research Complex at Harwell (RCaH), Rutherford Appleton Laboratory, Didcot, Oxon OX11 0FA, UK, <a id="oidm"><sup><b>m</b></sup></a>MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge, CB2 0QH, UK, and <a id="oidn"><sup><b>n</b></sup></a>Newcastle University, Framlington Place, Newcastle Upon Tyne, NE2 4HH, UK<br /><a id="cor"></a><sup>*</sup>Correspondence e-mail: <a href="mailto:stephen.burley%40rcsb.org">stephen.burley@rcsb.org</a>, <a href="mailto:hoch@uchc.edu">hoch@uchc.edu</a>, <a href="mailto:gkurisu@protein.osaka-u.ac.jp">gkurisu@protein.osaka-u.ac.jp</a>, <a href="mailto:markley@biochem.wisc.edu">markley@biochem.wisc.edu</a>, <a href="mailto:sameer@ebi.ac.uk">sameer@ebi.ac.uk</a></span></p> </div> </div> <div id="editdetails"><span class="editor">Edited by R. J. Read, University of Cambridge, England</span> (<span class="ed_rec">Received 21 February 2019;</span> <span class="ed_acc">accepted 3 April 2019;</span> <span class="ed_web">online 8 April 2019</span>)</div> <div id="abs"> </div> <div id="kwdg"> <p><span class="kwdg_head">Keywords: </span> <a href="https://scripts.iucr.org/cgi-bin/full_search?words=PDB&Action=Search">PDB</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=mmCIF&Action=Search">mmCIF</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=OneDep&Action=Search">OneDep</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=wwPDB&Action=Search">wwPDB</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=data%20dictionary&Action=Search">data dictionary</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=data%20archiving&Action=Search">data archiving</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=biocuration&Action=Search">biocuration</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=validation&Action=Search">validation</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=macromolecular%20crystallography&Action=Search">macromolecular crystallography</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=data%20standards&Action=Search">data standards</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=PDBx%2FmmCIF%20format&Action=Search">PDBx/mmCIF format</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=Protein%20Data%20Bank&Action=Search">Protein Data Bank</a>; <a href="https://scripts.iucr.org/cgi-bin/full_search?words=Worldwide%20Protein%20Data%20Bank&Action=Search">Worldwide Protein Data Bank</a>.</p></div> <div class="art_codelinks"> </div> <div class="ica_readmore"> <a href="https://scripts.iucr.org/cgi-bin/similar?wordList=PDB%20or%20MMCIF%20or%20ONEDEP%20or%20WWPDB%20or%20DATA DICTIONARY%20or%20DATA ARCHIVING%20or%20BIOCURATION%20or%20VALIDATION%20or%20MACROMOLECULAR CRYSTALLOGRAPHY%20or%20DATA STANDARDS%20or%20PDBX/MMCIF FORMAT%20or%20PROTEIN DATA BANK%20or%20WORLDWIDE PROTEIN DATA BANK&from=rr5177">Similar articles</a></div> <script src="//api.growkudos.com/widgets/article/10.1107/S2059798319004522" type="text/javascript"></script> </div> </div> <div id="body"> <p>The Protein Data Bank (PDB) (wwPDB consortium, 2019<a id="sourceBB32"></a><a href="#BB32"><img alt="[wwPDB consortium (2019). Nucleic Acids Res. 47, D520-D528.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="wwPDB consortium (2019). Nucleic Acids Res. 47, D520-D528." /></a>) is the single global archive of experimentally determined three-dimensional (3D) structure data of biological macromolecules. The continuing growth in the numbers, size and complexity of macromolecular structures in the PDB archive, coupled with the rapid growth of evolving experimental methods such as 3D cryo-electron microscopy (3DEM) has made the traditional PDB format (`legacy PDB format') inadequate for fully representing these data. As described below, this format was based on a punched-card format that became obsolete long ago. In the following letter, we describe the changes necessary to address the challenges coming from the extraordinary success of structural biologists.</p><p>Since 2003, the PDB has been managed by the Worldwide Protein Data Bank (wwPDB; <a href="https://www.wwpdb.org/">https://www.wwpdb.org/</a>) (Berman <span class="it"><i>et al.</i></span>, 2003<a id="sourceBB3"></a><a href="#BB3"><img alt="[Berman, H. M., Henrick, K. & Nakamura, H. (2003). Nat. Struct. Biol. 10, 980.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Berman, H. M., Henrick, K. & Nakamura, H. (2003). Nat. Struct. Biol. 10, 980." /></a>), an international partnership that collaboratively oversees deposition, validation, biocuration and open-access dissemination of 3D macromolecular structure data, adhering to the FAIR principles of Findability, Accessibility, Interoperability and Reusability (Wilkinson <span class="it"><i>et al.</i></span>, 2016<a id="sourceBB31"></a><a href="#BB31"><img alt="[Wilkinson, M. D., Dumontier, M., Aalbersberg, I. J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J. W., da Silva Santos, L. B., Bourne, P. E., Bouwman, J., Brookes, A. J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C. T., Finkers, R., Gonzalez-Beltran, A., Gray, A. J., Groth, P., Goble, C., Grethe, J. S., Heringa, J., t Hoen, P. A., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S. J., Martone, M. E., Mons, A., Packer, A. L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S. A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M. A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J. & Mons, B. (2016). Sci Data, 3, 1-9.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Wilkinson, M. D., Dumontier, M., Aalbersberg, I. J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J. W., da Silva Santos, L. B., Bourne, P. E., Bouwman, J., Brookes, A. J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C. T., Finkers, R., Gonzalez-Beltran, A., Gray, A. J., Groth, P., Goble, C., Grethe, J. S., Heringa, J., t Hoen, P. A., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S. J., Martone, M. E., Mons, A., Packer, A. L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S. A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M. A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J. & Mons, B. (2016). Sci Data, 3, 1-9." /></a>). In 2007, the master file format for the archive was officially changed to PDB Exchange/Macromolecular <a target='Navigator' class="ref_lookup_yellow hideyellow" href='https://dictionary.iucr.org/Crystallographic_Information_File' onclick="return makeSubWindow("https://dictionary.iucr.org/Crystallographic_Information_File", 'Navigator')">Crystallographic Information File</a> (PDBx/mmCIF), supported by the PDBx/mmCIF data dictionary, to address new challenges in structure archiving. Later, in 2012, the wwPDB terminated its support of the legacy PDB file format and froze its further development (<a href="https://wwpdb.org/documentation/file-formats-and-the-pdb">https://wwpdb.org/documentation/file-formats-and-the-pdb</a>).</p><p>We now announce that as of 1 July 2019, PDBx/mmCIF will be the only format allowed for deposition of the atomic coordinates for PDB structures resulting from macromolecular crystallography (MX), including X-ray, neutron, fiber and electron diffraction methods, <span class="it"><i>via</i></span> <span class="it"><i>OneDep</i></span> (Young <span class="it"><i>et al.</i></span>, 2017<a id="sourceBB35"></a><a href="#BB35"><img alt="[Young, J. Y., Westbrook, J. D., Feng, Z., Sala, R., Peisach, E., Oldfield, T. J., Sen, S., Gutmanas, A., Armstrong, D. R., Berrisford, J. M., Chen, L., Chen, M., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Igarashi, R., Ikegawa, Y., Kobayashi, N., Lawson, C. L., Liang, Y., Mading, S., Mak, L., Mir, M. S., Mukhopadhyay, A., Patwardhan, A., Persikova, I., Rinaldi, L., Sanz-Garcia, E., Sekharan, M. R., Shao, C., Swaminathan, G. J., Tan, L., Ulrich, E. L., van Ginkel, G., Yamashita, R., Yang, H., Zhuravleva, M. A., Quesada, M., Kleywegt, G. J., Berman, H. M., Markley, J. L., Nakamura, H., Velankar, S. & Burley, S. K. (2017). Structure, 25, 536-545.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Young, J. Y., Westbrook, J. D., Feng, Z., Sala, R., Peisach, E., Oldfield, T. J., Sen, S., Gutmanas, A., Armstrong, D. R., Berrisford, J. M., Chen, L., Chen, M., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Igarashi, R., Ikegawa, Y., Kobayashi, N., Lawson, C. L., Liang, Y., Mading, S., Mak, L., Mir, M. S., Mukhopadhyay, A., Patwardhan, A., Persikova, I., Rinaldi, L., Sanz-Garcia, E., Sekharan, M. R., Shao, C., Swaminathan, G. J., Tan, L., Ulrich, E. L., van Ginkel, G., Yamashita, R., Yang, H., Zhuravleva, M. A., Quesada, M., Kleywegt, G. J., Berman, H. M., Markley, J. L., Nakamura, H., Velankar, S. & Burley, S. K. (2017). Structure, 25, 536-545." /></a>). This requirement will be extended to PDB structures resulting from nuclear magnetic resonance (NMR) spectroscopy and 3DEM methods at a later date to be determined. Elimination of the legacy PDB format will improve the efficiency of the deposition process and enhance validation through capture of the more extensive experimental metadata supported by PDBx/mmCIF. By 2021, we anticipate that the PDB Chemical Component Identifier will need to be extended beyond three characters, which will result in full retirement of files in the PDB Core Archive that utilize the legacy PDB format.</p><p>The PDBx/mmCIF dictionary and format are machine-readable and fully extensible; they assure that the wwPDB partners can effectively represent, biocurate, validate and distribute structural biology data. The data dictionary is regularly updated to reflect evolution of the underlying science and technology. The current version of the dictionary (5.303), which includes >4300 data items, is organized as 553 interlinked categories, clustered into 41 groups that describe atomic coordinates, polymer and small-molecule chemistry, details of sample production, experimental setup, data collection and processing, and cross-references to other biological databases. To ensure consistency, more than 25% of the data items are subject to controlled vocabularies, which are periodically updated (Young <span class="it"><i>et al.</i></span>, 2018<a id="sourceBB34"></a><a href="#BB34"><img alt="[Young, J. Y., Westbrook, J. D., Feng, Z., Peisach, E., Persikova, I., Sala, R., Sen, S., Berrisford, J. M., Swaminathan, G. J., Oldfield, T. J., Gutmanas, A., Igarashi, R., Armstrong, D. R., Baskaran, K., Chen, L., Chen, M., Clark, A. R., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Ikegawa, Y., Kengaku, Y., Lawson, C. L., Liang, Y., Mak, L., Mukhopadhyay, A., Narayanan, B., Nishiyama, K., Patwardhan, A., Sahni, G., Sanz-Garcia, E., Sato, J., Sekharan, M. R., Shao, C., Smart, O. S., Tan, L., van Ginkel, G., Yang, H., Zhuravleva, M. A., Markley, J. L., Nakamura, H., Kurisu, G., Kleywegt, G. J., Velankar, S., Berman, H. M. & Burley, S. K. (2018). Database, 2018, bay002.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Young, J. Y., Westbrook, J. D., Feng, Z., Peisach, E., Persikova, I., Sala, R., Sen, S., Berrisford, J. M., Swaminathan, G. J., Oldfield, T. J., Gutmanas, A., Igarashi, R., Armstrong, D. R., Baskaran, K., Chen, L., Chen, M., Clark, A. R., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Ikegawa, Y., Kengaku, Y., Lawson, C. L., Liang, Y., Mak, L., Mukhopadhyay, A., Narayanan, B., Nishiyama, K., Patwardhan, A., Sahni, G., Sanz-Garcia, E., Sato, J., Sekharan, M. R., Shao, C., Smart, O. S., Tan, L., van Ginkel, G., Yang, H., Zhuravleva, M. A., Markley, J. L., Nakamura, H., Kurisu, G., Kleywegt, G. J., Velankar, S., Berman, H. M. & Burley, S. K. (2018). Database, 2018, bay002." /></a>). Unlike the legacy PDB format, PDBx/mmCIF has no limitation on the size of structures that can be represented. The richer information content of PDBx/mmCIF also enables better validation of incoming data, which saves time for data depositors and wwPDB biocurators, and improves the consistency and quality of the PDB archive.</p><p>The wwPDB currently distributes atomic coordinate models from the PDB archive in both PDBx/mmCIF (<a href="https://mmcif.wwpdb.org">https://mmcif.wwpdb.org</a>) and XML/PDBML formats (<a href="https://pdbml.wwpdb.org">https://pdbml.wwpdb.org</a>). The biological assemblies are fully described in PDBx/mmCIF, but only partially described in the legacy PDB format (Lawson <span class="it"><i>et al.</i></span>, 2008<a id="sourceBB19"></a><a href="#BB19"><img alt="[Lawson, C. L., Dutta, S., Westbrook, J. D., Henrick, K. & Berman, H. M. (2008). Acta Cryst. D64, 874-882.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Lawson, C. L., Dutta, S., Westbrook, J. D., Henrick, K. & Berman, H. M. (2008). Acta Cryst. D64, 874-882." /></a>). PDBx/mmCIF formatted files are available from <span class="it"><i>REFMAC</i></span> (Murshudov <span class="it"><i>et al.</i></span>, 2011<a id="sourceBB21"></a><a href="#BB21"><img alt="[Murshudov, G. N., Skubák, P., Lebedev, A. A., Pannu, N. S., Steiner, R. A., Nicholls, R. A., Winn, M. D., Long, F. & Vagin, A. A. (2011). Acta Cryst. D67, 355-367.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Murshudov, G. N., Skubák, P., Lebedev, A. A., Pannu, N. S., Steiner, R. A., Nicholls, R. A., Winn, M. D., Long, F. & Vagin, A. A. (2011). Acta Cryst. D67, 355-367." /></a>), <span class="it"><i>PHENIX</i></span> (Adams <span class="it"><i>et al.</i></span>, 2010<a id="sourceBB1"></a><a href="#BB1"><img alt="[Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Davis, I. W., Echols, N., Headd, J. J., Hung, L.-W., Kapral, G. J., Grosse-Kunstleve, R. W., McCoy, A. J., Moriarty, N. W., Oeffner, R., Read, R. J., Richardson, D. C., Richardson, J. S., Terwilliger, T. C. & Zwart, P. H. (2010). Acta Cryst. D66, 213-221.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Davis, I. W., Echols, N., Headd, J. J., Hung, L.-W., Kapral, G. J., Grosse-Kunstleve, R. W., McCoy, A. J., Moriarty, N. W., Oeffner, R., Read, R. J., Richardson, D. C., Richardson, J. S., Terwilliger, T. C. & Zwart, P. H. (2010). Acta Cryst. D66, 213-221." /></a>) and Global Phasing <span class="it"><i>BUSTER</i></span> (Blanc <span class="it"><i>et al.</i></span>, 2004<a id="sourceBB5"></a><a href="#BB5"><img alt="[Blanc, E., Roversi, P., Vonrhein, C., Flensburg, C., Lea, S. M. & Bricogne, G. (2004). Acta Cryst. D60, 2210-2221.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Blanc, E., Roversi, P., Vonrhein, C., Flensburg, C., Lea, S. M. & Bricogne, G. (2004). Acta Cryst. D60, 2210-2221." /></a>; Bricogne <span class="it"><i>et al.</i></span>, 2009<a id="sourceBB6"></a><a href="#BB6"><img alt="[Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). BUSTER, Global Phasing Ltd., Cambridge, UK.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). BUSTER, Global Phasing Ltd., Cambridge, UK." /></a>) – the three major MX software systems accounting for >90% of MX depositions. For users of other structure determination/refinement software packages, the wwPDB provides stand-alone and web-based tools to convert legacy PDB format files into PDBx/mmCIF format: <span class="it"><i>pdb_extract</i></span> (<a href="https://pdb-extract.wwpdb.org">https://pdb-extract.wwpdb.org</a>) (Yang <span class="it"><i>et al.</i></span>, 2004<a id="sourceBB33"></a><a href="#BB33"><img alt="[Yang, H., Guranovic, V., Dutta, S., Feng, Z., Berman, H. M. & Westbrook, J. D. (2004). Acta Cryst. D60, 1833-1839.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Yang, H., Guranovic, V., Dutta, S., Feng, Z., Berman, H. M. & Westbrook, J. D. (2004). Acta Cryst. D60, 1833-1839." /></a>) and <span class="it"><i>MAXIT</i></span> (<a href="https://sw-tools.rcsb.org/apps/MAXIT/index.html">https://sw-tools.rcsb.org/apps/MAXIT/index.html</a>). We encourage authors of all the software packages serving MX and other structural biology communities to produce PDBx/mmCIF files as default output for direct deposition to the PDB.</p><p>The legacy PDB format (based on the Hollerith IBM 80-column punched-card format) was first introduced by the PDB in 1970s (Protein Data Bank, 1971<a id="sourceBB24"></a><a href="#BB24"><img alt="[Protein Data Bank (1971). Nature New Biol. 233, 223.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Protein Data Bank (1971). Nature New Biol. 233, 223." /></a>), wherein `ATOM' records included atom and residue names and sequence numbers, and the `HEADER' record contained a limited amount of metadata (<a href="https://wwpdb.org/documentation/file-format">https://wwpdb.org/documentation/file-format</a>). The punched-card origin of the PDB format imposed hard limits on the maximum number of atoms (99 999) and polymer chains (62) that could be represented in a single PDB file. Advances in structural biology meant that by the mid-1990s some of the new structures deposited to the PDB archive (<span class="it"><i>e.g.</i></span> ribosomal subunits) could not be represented within a single legacy PDB file. As an interim measure, these structures were `split' into multiple PDB entries, each with its own accession code, thereby rendering the data very difficult to use. wwPDB partners will continue to provide legacy PDB format files from the PDB Core Archive on a `best-efforts' basis, with the caveat that many of the larger PDB structures cannot be distributed using the legacy format.</p><p>The mmCIF format was proposed as a replacement to the legacy PDB format in 2005 (Fitzgerald <span class="it"><i>et al.</i></span>, 2005<span class="it"><i>b</i></span><a id="sourceBB10"></a><a href="#BB10"><img alt="[Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005b). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 295-443. Dordrecht, The Netherlands: Springer.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005b). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 295-443. Dordrecht, The Netherlands: Springer." /></a>). The mmCIF format is based on a data dictionary, originally developed under the auspices of the International Union of Crystallography (IUCr; Hall <span class="it"><i>et al.</i></span>, 1991<a id="sourceBB13"></a><a href="#BB13"><img alt="[Hall, S. R., Allen, F. H. & Brown, I. D. (1991). Acta Cryst. A47, 655-685.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Hall, S. R., Allen, F. H. & Brown, I. D. (1991). Acta Cryst. A47, 655-685." /></a>). Following its initial introduction, the mmCIF dictionary was extended to represent <a target='Navigator' class="ref_lookup_yellow hideyellow" href='https://dictionary.iucr.org/Structure_determination' onclick="return makeSubWindow("https://dictionary.iucr.org/Structure_determination", 'Navigator')">structure determination</a> data from NMR spectroscopy and 3DEM, and renamed PDBx/mmCIF (Westbrook <span class="it"><i>et al.</i></span>, 2005<a id="sourceBB29"></a><a href="#BB29"><img alt="[Westbrook, J., Henrick, K., Ulrich, E. L. & Berman, H. M. (2005). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 195-198. Dordrecht, The Netherlands: Springer.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Westbrook, J., Henrick, K., Ulrich, E. L. & Berman, H. M. (2005). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 195-198. Dordrecht, The Netherlands: Springer." /></a>). In 2007, this extended dictionary became the foundation for the master format for data used by the wwPDB to archive PDB data (Fitzgerald <span class="it"><i>et al.</i></span>, 2005<span class="it"><i>a</i></span><a id="sourceBB9"></a><a href="#BB9"><img alt="[Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005a). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 144-198. Dordrecht, The Netherlands: Springer.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005a). International Tables for Crystallography, Vol. G, edited by S. R. Hall & B. McMahon, pp. 144-198. Dordrecht, The Netherlands: Springer." /></a>; Westbrook & Fitzgerald, 2009<a id="sourceBB30"></a><a href="#BB30"><img alt="[Westbrook, J. D. & Fitzgerald, P. M. D. (2009). Structural Bioinformatics, 2nd ed, edited by P. E. Bourne & J. Gu, pp. 271-291. Hoboken, NJ: John Wiley & Sons, Inc.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Westbrook, J. D. & Fitzgerald, P. M. D. (2009). Structural Bioinformatics, 2nd ed, edited by P. E. Bourne & J. Gu, pp. 271-291. Hoboken, NJ: John Wiley & Sons, Inc." /></a>). For deposition of NMR data, the BioMagResBank (BMRB) utilizes the NMR-STAR format, which is fully compatible with PDBx/mmCIF (Ulrich <span class="it"><i>et al.</i></span>, 1996<a id="sourceBB27"></a><a href="#BB27"><img alt="[Ulrich, E. L., Argentar, D., Klimowicz, A. & Markley, J. L. (1996). Acta Cryst. A52, C577-C577.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Ulrich, E. L., Argentar, D., Klimowicz, A. & Markley, J. L. (1996). Acta Cryst. A52, C577-C577." /></a>, 2018<a id="sourceBB28"></a><a href="#BB28"><img alt="[Ulrich, E. L., Baskaran, K., Dashti, H., Ioannidis, Y. E., Livny, M., Romero, P. R., Maziuk, D., Wedell, J. R., Yao, H., Eghbalnia, H. R., Hoch, J. C. & Markley, J. L. (2018). J. Biomol. NMR, pp. 1-5.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Ulrich, E. L., Baskaran, K., Dashti, H., Ioannidis, Y. E., Livny, M., Romero, P. R., Maziuk, D., Wedell, J. R., Yao, H., Eghbalnia, H. R., Hoch, J. C. & Markley, J. L. (2018). J. Biomol. NMR, pp. 1-5." /></a>).</p><p>Every data item defined in the PDBx/mmCIF dictionary has attributes describing its features, including relationships to other data items. As outlined above, the mmCIF format has no limitations with respect to the size of archived structure, is fully machine-readable, and is extensible for new data content. In 2015, the formerly `split' entry structures archived in the PDB were combined into single entries with PDBx/mmCIF formatted files, which enables users to visualize and analyze every one of the larger PDB structures in their entirety.</p><p>Atomic coordinate models of macromolecular structures determined by crystallographic methods are described using the PDBx/mmCIF dictionary (<a href="https://mmcif.wwpdb.org/">https://mmcif.wwpdb.org/</a>), which specifies categories of information represented as tables and key-value pairs. Every data item found in the legacy PDB format has a corresponding data item(s) in the PDBx/mmCIF format, but the reverse is not true. Legacy PDB files should, therefore, no longer be used in bioinformatics or structural biology workflows. Chemical descriptions of all of the subunits and ligands in PDB entries are provided in the PDB Chemical Component Dictionary, which is also defined within the PDBx/mmCIF data dictionary.</p><p>The PDBx/mmCIF Working Group (<a href="https://wwpdb.org/task/mmcif">https://wwpdb.org/task/mmcif</a>), whose members include major crystallographic <a target='Navigator' class="ref_lookup_yellow hideyellow" href='https://dictionary.iucr.org/Structure_determination' onclick="return makeSubWindow("https://dictionary.iucr.org/Structure_determination", 'Navigator')">structure determination</a> software developers, has committed to the PDBx/mmCIF data model. PDBx/mmCIF format files can be output from the following software packages: <span class="it"><i>CCP</i></span>4/<span class="it"><i>REFMAC</i></span> (Murshudov <span class="it"><i>et al.</i></span>, 2011<a href="#BB21"><img alt="[Murshudov, G. N., Skubák, P., Lebedev, A. A., Pannu, N. S., Steiner, R. A., Nicholls, R. A., Winn, M. D., Long, F. & Vagin, A. A. (2011). Acta Cryst. D67, 355-367.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Murshudov, G. N., Skubák, P., Lebedev, A. A., Pannu, N. S., Steiner, R. A., Nicholls, R. A., Winn, M. D., Long, F. & Vagin, A. A. (2011). Acta Cryst. D67, 355-367." /></a>), <span class="it"><i>PHENIX</i></span> (Adams <span class="it"><i>et al.</i></span>, 2010<a href="#BB1"><img alt="[Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Davis, I. W., Echols, N., Headd, J. J., Hung, L.-W., Kapral, G. J., Grosse-Kunstleve, R. W., McCoy, A. J., Moriarty, N. W., Oeffner, R., Read, R. J., Richardson, D. C., Richardson, J. S., Terwilliger, T. C. & Zwart, P. H. (2010). Acta Cryst. D66, 213-221.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Davis, I. W., Echols, N., Headd, J. J., Hung, L.-W., Kapral, G. J., Grosse-Kunstleve, R. W., McCoy, A. J., Moriarty, N. W., Oeffner, R., Read, R. J., Richardson, D. C., Richardson, J. S., Terwilliger, T. C. & Zwart, P. H. (2010). Acta Cryst. D66, 213-221." /></a>), Global Phasing <span class="it"><i>BUSTER</i></span> (Bricogne <span class="it"><i>et al.</i></span>, 2009<a href="#BB6"><img alt="[Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). BUSTER, Global Phasing Ltd., Cambridge, UK.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). BUSTER, Global Phasing Ltd., Cambridge, UK." /></a>), and dedicated PDB deposition tasks in <span class="it"><i>CCP</i></span>4<span class="it"><i>i</i></span>2 (Potterton <span class="it"><i>et al.</i></span>, 2018<a id="sourceBB22"></a><a href="#BB22"><img alt="[Potterton, L., Agirre, J., Ballard, C., Cowtan, K., Dodson, E., Evans, P. R., Jenkins, H. T., Keegan, R., Krissinel, E., Stevenson, K., Lebedev, A., McNicholas, S. J., Nicholls, R. A., Noble, M., Pannu, N. S., Roth, C., Sheldrick, G., Skubak, P., Turkenburg, J., Uski, V., von Delft, F., Waterman, D., Wilson, K., Winn, M. & Wojdyr, M. (2018). Acta Cryst. D74, 68-84.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Potterton, L., Agirre, J., Ballard, C., Cowtan, K., Dodson, E., Evans, P. R., Jenkins, H. T., Keegan, R., Krissinel, E., Stevenson, K., Lebedev, A., McNicholas, S. J., Nicholls, R. A., Noble, M., Pannu, N. S., Roth, C., Sheldrick, G., Skubak, P., Turkenburg, J., Uski, V., von Delft, F., Waterman, D., Wilson, K., Winn, M. & Wojdyr, M. (2018). Acta Cryst. D74, 68-84." /></a>) and <span class="it"><i>CCP</i></span>4 <span class="it"><i>Cloud</i></span> (Krissinel <span class="it"><i>et al.</i></span>, 2018<a id="sourceBB18"></a><a href="#BB18"><img alt="[Krissinel, E., Uski, V., Lebedev, A., Winn, M. & Ballard, C. (2018). Acta Cryst. D74, 143-151.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Krissinel, E., Uski, V., Lebedev, A., Winn, M. & Ballard, C. (2018). Acta Cryst. D74, 143-151." /></a>). PDBx/mmCIF is also supported by visualization software applications, including <span class="it"><i>CCP</i></span>4<span class="it"><i>mg</i></span> (Potterton <span class="it"><i>et al.</i></span>, 2004<a id="sourceBB23"></a><a href="#BB23"><img alt="[Potterton, L., McNicholas, S., Krissinel, E., Gruber, J., Cowtan, K., Emsley, P., Murshudov, G. N., Cohen, S., Perrakis, A. & Noble, M. (2004). Acta Cryst. D60, 2288-2294.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Potterton, L., McNicholas, S., Krissinel, E., Gruber, J., Cowtan, K., Emsley, P., Murshudov, G. N., Cohen, S., Perrakis, A. & Noble, M. (2004). Acta Cryst. D60, 2288-2294." /></a>), <span class="it"><i>Coot</i></span> (Brown <span class="it"><i>et al.</i></span>, 2015<a id="sourceBB7"></a><a href="#BB7"><img alt="[Brown, A., Long, F., Nicholls, R. A., Toots, J., Emsley, P. & Murshudov, G. (2015). Acta Cryst. D71, 136-153.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Brown, A., Long, F., Nicholls, R. A., Toots, J., Emsley, P. & Murshudov, G. (2015). Acta Cryst. D71, 136-153." /></a>), <span class="it"><i>Chimera</i></span> (Goddard <span class="it"><i>et al.</i></span>, 2018<a id="sourceBB11"></a><a href="#BB11"><img alt="[Goddard, T. D., Huang, C. C., Meng, E. C., Pettersen, E. F., Couch, G. S., Morris, J. H. & Ferrin, T. E. (2018). Protein Sci. 27, 14-25.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Goddard, T. D., Huang, C. C., Meng, E. C., Pettersen, E. F., Couch, G. S., Morris, J. H. & Ferrin, T. E. (2018). Protein Sci. 27, 14-25." /></a>), <span class="it"><i>Jmol/JSMol</i></span> (Hanson, 2010<a id="sourceBB14"></a><a href="#BB14"><img alt="[Hanson, R. M. (2010). J. Appl. Cryst. 43, 1250-1260.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Hanson, R. M. (2010). J. Appl. Cryst. 43, 1250-1260." /></a>; Hanson <span class="it"><i>et al.</i></span>, 2013<a id="sourceBB15"></a><a href="#BB15"><img alt="[Hanson, R. M., Prilusky, J., Renjian, Z., Nakane, T. & Sussman, J. L. (2013). Isr. J. Chem. 53, 207-216.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Hanson, R. M., Prilusky, J., Renjian, Z., Nakane, T. & Sussman, J. L. (2013). Isr. J. Chem. 53, 207-216." /></a>), <span class="it"><i>LiteMole</i></span> (Sehnal <span class="it"><i>et al.</i></span>, 2017<a id="sourceBB26"></a><a href="#BB26"><img alt="[Sehnal, D., Deshpande, M., Vařeková, R. S., Mir, S., Berka, K., Midlik, A., Pravda, L., Velankar, S. & Koča, J. (2017). Nat. Methods, 14, 1121-1122.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Sehnal, D., Deshpande, M., Vařeková, R. S., Mir, S., Berka, K., Midlik, A., Pravda, L., Velankar, S. & Koča, J. (2017). Nat. Methods, 14, 1121-1122." /></a>), <span class="it"><i>Molmil</i></span> (Bekker <span class="it"><i>et al.</i></span>, 2016<a id="sourceBB2"></a><a href="#BB2"><img alt="[Bekker, G. J., Nakamura, H. & Kinjo, A. R. (2016). J. Cheminform, 8, 42, 1-5.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Bekker, G. J., Nakamura, H. & Kinjo, A. R. (2016). J. Cheminform, 8, 42, 1-5." /></a>), <span class="it"><i>NGL</i></span> (Rose <span class="it"><i>et al.</i></span>, 2018<a id="sourceBB25"></a><a href="#BB25"><img alt="[Rose, A. S., Bradley, A. R., Valasatava, Y., Duarte, J. M., Prlić, A. & Rose, P. W. (2018). Bioinformatics, bty419.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Rose, A. S., Bradley, A. R., Valasatava, Y., Duarte, J. M., Prlić, A. & Rose, P. W. (2018). Bioinformatics, bty419." /></a>), <span class="it"><i>OpenRasMol</i></span> (Bernstein, 2000<a id="sourceBB4"></a><a href="#BB4"><img alt="[Bernstein, H. J. (2000). Trends Biochem. Sci. 25, 453-455.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Bernstein, H. J. (2000). Trends Biochem. Sci. 25, 453-455." /></a>), <span class="it"><i>PyMoL</i></span> (DeLano, 2002<a id="sourceBB8"></a><a href="#BB8"><img alt="[DeLano, W. (2002). The pyMOL molecular graphics system. https://www.pymol.org.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="DeLano, W. (2002). The pyMOL molecular graphics system. https://www.pymol.org." /></a>) and <span class="it"><i>VMD</i></span> (Humphrey <span class="it"><i>et al.</i></span>, 1996<a id="sourceBB16"></a><a href="#BB16"><img alt="[Humphrey, W., Dalke, A. & Schulten, K. (1996). J. Mol. Graph. 14, 33-38.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Humphrey, W., Dalke, A. & Schulten, K. (1996). J. Mol. Graph. 14, 33-38." /></a>). In addition, other data resources, such as the Protein Model Portal (Haas <span class="it"><i>et al.</i></span>, 2013<a id="sourceBB12"></a><a href="#BB12"><img alt="[Haas, J., Roth, S., Arnold, K., Kiefer, F., Schmidt, T., Bordoli, L. & Schwede, T. (2013). Database, 2013, bat031.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Haas, J., Roth, S., Arnold, K., Kiefer, F., Schmidt, T., Bordoli, L. & Schwede, T. (2013). Database, 2013, bat031." /></a>) and SASBDB (Malfois & Svergun, 2000<a id="sourceBB20"></a><a href="#BB20"><img alt="[Malfois, M. & Svergun, D. I. (2000). J. Appl. Cryst. 33, 812-816.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Malfois, M. & Svergun, D. I. (2000). J. Appl. Cryst. 33, 812-816." /></a>; Kachala <span class="it"><i>et al.</i></span>, 2016<a id="sourceBB17"></a><a href="#BB17"><img alt="[Kachala, M., Westbrook, J. & Svergun, D. (2016). J. Appl. Cryst. 49, 302-310.]" class="linkarrow img_align_bottom img_border_0" src="../../../../../../logos/arrows/d_arr.gif" title="Kachala, M., Westbrook, J. & Svergun, D. (2016). J. Appl. Cryst. 49, 302-310." /></a>), have adopted and extended the PDBx/mmCIF framework for data representation.</p></div> <div id="bm"> <div id="funding"><h3>Funding information</h3><p>Funding for the wwPDB consortium comes from multiple sources. The RCSB Protein Data Bank is funded jointly by the National Science Foundation, National Institute of General Medical Sciences, National Cancer Institute and Department of Energy. The Protein Data Bank in Europe is supported by the European Molecular Biology Laboratory-European Bioinformatics Institute, Wellcome Trust, Biotechnology and Biological Sciences Research Council, and the European Union. The Protein Data Bank Japan is supported by the Database Integration Coordination Program from the National Bioscience Database Centre (NBDC)-JST (Japan Science and Technology Agency) and the joint usage program of Institute for Protein Research, Osaka University. The BioMagResBank is supported by the US National Institutes of Health.</p></div><div id="bibl"> <h3><a id="References"></a>References</h3><p><span class="font_size_3 bb"><a href="#sourceBB1"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB1"></a>Adams, P. D., Afonine, P. V., Bunkóczi, G., Chen, V. B., Davis, I. W., Echols, N., Headd, J. J., Hung, L.-W., Kapral, G. J., Grosse-Kunstleve, R. W., McCoy, A. J., Moriarty, N. W., Oeffner, R., Read, R. J., Richardson, D. C., Richardson, J. S., Terwilliger, T. C. & Zwart, P. H. (2010). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>66</b></span>, 213–221.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000273820800013">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444909052925">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC3cXhs1Sisbc%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=418d897ad1927bb4e65cd5a62a893ae0">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?dz5186">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Adams%20P.%20D.%2C%20Afonine%20P.%20V.%2C%20Bunk%C3%B3czi%20G.%2C%20Chen%20V.%20B.%2C%20Davis%20I.%20W.%2C%20Echols%20N.%2C%20Headd%20J.%20J.%2C%20Hung%20L.-W.%2C%20Kapral%20G.%20J.%2C%20Grosse-Kunstleve%20R.%20W.%2C%20McCoy%20A.%20J.%2C%20Moriarty%20N.%20W.%2C%20Oeffner%20R.%2C%20Read%20R.%20J.%2C%20Richardson%20D.%20C.%2C%20Richardson%20J.%20S.%2C%20Terwilliger%20T.%20C.%20%26amp%3B%20Zwart%20P.%20H.%20%282010%29.%20Acta%20Cryst.%20D66%2C%20213%E2%80%93221.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB2"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB2"></a>Bekker, G. J., Nakamura, H. & Kinjo, A. R. (2016). <span class="it"><i>J. Cheminform</i></span>, <span class="b"><b>8</b></span>, 42, 1–5.  <a class="biblink" href="https://scholar.google.com/scholar?q=Bekker%2C%20G.%20J.%2C%20Nakamura%2C%20H.%20%26amp%3B%20Kinjo%2C%20A.%20R.%20%282016%29.%20J.%20Cheminform%2C%208%2C%2042%2C%201-5.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB3"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB3"></a>Berman, H. M., Henrick, K. & Nakamura, H. (2003). <span class="it"><i>Nat. Struct. Biol.</i></span> <span class="b"><b>10</b></span>, 980.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000186725900002">Web of Science</a> <a class="biblink" href="https://doi.org/10.1038%2Fnsb1203-980">CrossRef</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=14634627">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Berman%20H.%20M.%2C%20Henrick%20K.%20%26amp%3B%20Nakamura%20H.%20%282003%29.%20Nat.%20Struct.%20Biol.%2010%2C%20980.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB4"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB4"></a>Bernstein, H. J. (2000). <span class="it"><i>Trends Biochem. Sci.</i></span> <span class="b"><b>25</b></span>, 453–455.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000089531800017">Web of Science</a> <a class="biblink" href="https://doi.org/10.1016%2FS0968-0004%2800%2901606-6">CrossRef</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=10973060">PubMed</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:STN:280:DC%2BD3M%2FivVCktQ%3D%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=fc69be661cd39dd156bdb2c3989f930f">CAS</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Bernstein%20H.%20J.%20%282000%29.%20Trends%20Biochem.%20Sci.%2025%2C%20453%E2%80%93455.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB5"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB5"></a>Blanc, E., Roversi, P., Vonrhein, C., Flensburg, C., Lea, S. M. & Bricogne, G. (2004). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>60</b></span>, 2210–2221.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000225360500011">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444904016427">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BD2cXhtVars7rO&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=acbcc9929f7fd4a725593214537206c4">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?ba5067">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Blanc%20E.%2C%20Roversi%20P.%2C%20Vonrhein%20C.%2C%20Flensburg%20C.%2C%20Lea%20S.%20M.%20%26amp%3B%20Bricogne%20G.%20%282004%29.%20Acta%20Cryst.%20D60%2C%202210%E2%80%932221.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB6"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB6"></a>Bricogne, G., Blanc, E., Brandl, M., Flensburg, C., Keller, P., Paciorek, W., Roversi, P., Sharff, A., Smart, O. S., Vonrhein, C. & Womack, T. O. (2009). <span class="it"><i>BUSTER</i></span>, Global Phasing Ltd., Cambridge, UK.  <a class="biblink" href="https://scholar.google.com/scholar?q=Bricogne%2C%20G.%2C%20Blanc%2C%20E.%2C%20Brandl%2C%20M.%2C%20Flensburg%2C%20C.%2C%20Keller%2C%20P.%2C%20Paciorek%2C%20W.%2C%20Roversi%2C%20P.%2C%20Sharff%2C%20A.%2C%20Smart%2C%20O.%20S.%2C%20Vonrhein%2C%20C.%20%26amp%3B%20Womack%2C%20T.%20O.%20%282009%29.%20BUSTER%2C%20Global%20Phasing%20Ltd.%2C%20Cambridge%2C%20UK.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB7"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB7"></a>Brown, A., Long, F., Nicholls, R. A., Toots, J., Emsley, P. & Murshudov, G. (2015). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>71</b></span>, 136–153.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000348563900015">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS1399004714021683">CrossRef</a> <a class="biblink" href="https://journals.iucr.org/paper?ba5226">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Brown%20A.%2C%20Long%20F.%2C%20Nicholls%20R.%20A.%2C%20Toots%20J.%2C%20Emsley%20P.%20%26amp%3B%20Murshudov%20G.%20%282015%29.%20Acta%20Cryst.%20D71%2C%20136%E2%80%93153.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB8"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB8"></a>DeLano, W. (2002). <span class="it"><i>The pyMOL molecular graphics system</i></span>. <a href="https://www.pymol.org">https://www.pymol.org</a>.  <a class="biblink" href="https://scholar.google.com/scholar?q=DeLano%2C%20W.%20%282002%29.%20The%20pyMOL%20molecular%20graphics%20system.%20http%3A%2F%2Fwww.pymol.org.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB9"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB9"></a>Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005<span class="it"><i>a</i></span>). <span class="it"><i>International Tables for Crystallography</i></span>, Vol. G, edited by S. R. Hall & B. McMahon, pp. 144–198. Dordrecht, The Netherlands: Springer.  <a class="biblink" href="https://scholar.google.com/scholar?q=Fitzgerald%2C%20P.%20M.%20D.%2C%20Westbrook%2C%20J.%20D.%2C%20Bourne%2C%20P.%20E.%2C%20McMahon%2C%20B.%2C%20Watenpaugh%2C%20K.%20D.%20%26amp%3B%20Berman%2C%20H.%20M.%20%282005a%29.%20International%20Tables%20for%20Crystallography%2C%20Vol.%20G%2C%20edited%20by%20S.%20R.%20Hall%20%26amp%3B%20B.%20McMahon%2C%20pp.%20144-198.%20Dordrecht%2C%20The%20Netherlands%3A%20Springer.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB10"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB10"></a>Fitzgerald, P. M. D., Westbrook, J. D., Bourne, P. E., McMahon, B., Watenpaugh, K. D. & Berman, H. M. (2005<span class="it"><i>b</i></span>). <span class="it"><i>International Tables for Crystallography</i></span>, Vol. G, edited by S. R. Hall & B. McMahon, pp. 295–443. Dordrecht, The Netherlands: Springer.  <a class="biblink" href="https://scholar.google.com/scholar?q=Fitzgerald%2C%20P.%20M.%20D.%2C%20Westbrook%2C%20J.%20D.%2C%20Bourne%2C%20P.%20E.%2C%20McMahon%2C%20B.%2C%20Watenpaugh%2C%20K.%20D.%20%26amp%3B%20Berman%2C%20H.%20M.%20%282005b%29.%20International%20Tables%20for%20Crystallography%2C%20Vol.%20G%2C%20edited%20by%20S.%20R.%20Hall%20%26amp%3B%20B.%20McMahon%2C%20pp.%20295-443.%20Dordrecht%2C%20The%20Netherlands%3A%20Springer.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB11"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB11"></a>Goddard, T. D., Huang, C. C., Meng, E. C., Pettersen, E. F., Couch, G. S., Morris, J. H. & Ferrin, T. E. (2018). <span class="it"><i>Protein Sci.</i></span> <span class="b"><b>27</b></span>, 14–25.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000418254300003">Web of Science</a> <a class="biblink" href="https://doi.org/10.1002%2Fpro.3235">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC2sXhsVertLjN&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=6fe12bb0c7a4117f01b91abffc1f3b13">CAS</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=28710774">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Goddard%20T.%20D.%2C%20Huang%20C.%20C.%2C%20Meng%20E.%20C.%2C%20Pettersen%20E.%20F.%2C%20Couch%20G.%20S.%2C%20Morris%20J.%20H.%20%26amp%3B%20Ferrin%20T.%20E.%20%282018%29.%20Protein%20Sci.%2027%2C%2014%E2%80%9325.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB12"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB12"></a>Haas, J., Roth, S., Arnold, K., Kiefer, F., Schmidt, T., Bordoli, L. & Schwede, T. (2013). <span class="it"><i>Database</i></span>, <span class="b"><b>2013</b></span>, bat031.  <a class="biblink" href="https://doi.org/10.1093%2Fdatabase%2Fbat031">CrossRef</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=23624946">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Haas%20J.%2C%20Roth%20S.%2C%20Arnold%20K.%2C%20Kiefer%20F.%2C%20Schmidt%20T.%2C%20Bordoli%20L.%20%26amp%3B%20Schwede%20T.%20%282013%29.%20Database%2C%202013%2C%20bat031.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB13"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB13"></a>Hall, S. R., Allen, F. H. & Brown, I. D. (1991). <span class="it"><i>Acta Cryst.</i></span> A<span class="b"><b>47</b></span>, 655–685.  <a class="biblink" href="https://doi.org/10.1107%2FS010876739101067X">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DyaK3MXmvFWksrg%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=b6c633b06beeefa6b82f9ea0774b0a8a">CAS</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=A1991GR13500004">Web of Science</a> <a class="biblink" href="https://journals.iucr.org/paper?es0164">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Hall%20S.%20R.%2C%20Allen%20F.%20H.%20%26amp%3B%20Brown%20I.%20D.%20%281991%29.%20Acta%20Cryst.%20A47%2C%20655%E2%80%93685.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB14"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB14"></a>Hanson, R. M. (2010). <span class="it"><i>J. Appl. Cryst.</i></span> <span class="b"><b>43</b></span>, 1250–1260.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000281998200013">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0021889810030256">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC3cXhtFOqtr7O&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=2993b71b315a2073c9f8cc81947a734a">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?kk5066">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Hanson%20R.%20M.%20%282010%29.%20J.%20Appl.%20Cryst.%2043%2C%201250%E2%80%931260.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB15"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB15"></a>Hanson, R. M., Prilusky, J., Renjian, Z., Nakane, T. & Sussman, J. L. (2013). <span class="it"><i>Isr. J. Chem.</i></span> <span class="b"><b>53</b></span>, 207–216.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000317859800011">Web of Science</a> <a class="biblink" href="https://doi.org/10.1002%2Fijch.201300024">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC3sXlvFWqsb0%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=4acba807d113c03aee6b739235ef6c00">CAS</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Hanson%20R.%20M.%2C%20Prilusky%20J.%2C%20Renjian%20Z.%2C%20Nakane%20T.%20%26amp%3B%20Sussman%20J.%20L.%20%282013%29.%20Isr.%20J.%20Chem.%2053%2C%20207%E2%80%93216.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB16"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB16"></a>Humphrey, W., Dalke, A. & Schulten, K. (1996). <span class="it"><i>J. Mol. Graph.</i></span> <span class="b"><b>14</b></span>, 33–38.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000084278100002">Web of Science</a> <a class="biblink" href="https://doi.org/10.1016%2F0263-7855%2896%2900018-5">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DyaK28Xis12nsrg%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=f4bd0eec47bda9f872e84d61ab9bacf0">CAS</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=8744570">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Humphrey%20W.%2C%20Dalke%20A.%20%26amp%3B%20Schulten%20K.%20%281996%29.%20J.%20Mol.%20Graph.%2014%2C%2033%E2%80%9338.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB17"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB17"></a>Kachala, M., Westbrook, J. & Svergun, D. (2016). <span class="it"><i>J. Appl. Cryst.</i></span> <span class="b"><b>49</b></span>, 302–310.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000369389300034">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS1600576715024942">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC28XhvVKqtLo%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=8046271e610b897857891041d9b6e606">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?aj5271">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Kachala%20M.%2C%20Westbrook%20J.%20%26amp%3B%20Svergun%20D.%20%282016%29.%20J.%20Appl.%20Cryst.%2049%2C%20302%E2%80%93310.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB18"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB18"></a>Krissinel, E., Uski, V., Lebedev, A., Winn, M. & Ballard, C. (2018). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>74</b></span>, 143–151.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000426842000009">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS2059798317014565">CrossRef</a> <a class="biblink" href="https://journals.iucr.org/paper?rr5148">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Krissinel%20E.%2C%20Uski%20V.%2C%20Lebedev%20A.%2C%20Winn%20M.%20%26amp%3B%20Ballard%20C.%20%282018%29.%20Acta%20Cryst.%20D74%2C%20143%E2%80%93151.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB19"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB19"></a>Lawson, C. L., Dutta, S., Westbrook, J. D., Henrick, K. & Berman, H. M. (2008). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>64</b></span>, 874–882.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000257702000007">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444908017393">CrossRef</a> <a class="biblink" href="https://journals.iucr.org/paper?mv5020">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Lawson%20C.%20L.%2C%20Dutta%20S.%2C%20Westbrook%20J.%20D.%2C%20Henrick%20K.%20%26amp%3B%20Berman%20H.%20M.%20%282008%29.%20Acta%20Cryst.%20D64%2C%20874%E2%80%93882.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB20"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB20"></a>Malfois, M. & Svergun, D. I. (2000). <span class="it"><i>J. Appl. Cryst.</i></span> <span class="b"><b>33</b></span>, 812–816.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000087248600094">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0021889800001357">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BD3cXkslOitbo%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=863c38d33fd1f75173fbfac4633b12ea">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?cp2044">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Malfois%20M.%20%26amp%3B%20Svergun%20D.%20I.%20%282000%29.%20J.%20Appl.%20Cryst.%2033%2C%20812%E2%80%93816.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB21"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB21"></a>Murshudov, G. N., Skubák, P., Lebedev, A. A., Pannu, N. S., Steiner, R. A., Nicholls, R. A., Winn, M. D., Long, F. & Vagin, A. A. (2011). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>67</b></span>, 355–367.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000288532800015">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444911001314">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC3MXktFWqtbk%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=a310dc930856f9d459b3068f939c8451">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?ba5152">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Murshudov%20G.%20N.%2C%20Skub%C3%A1k%20P.%2C%20Lebedev%20A.%20A.%2C%20Pannu%20N.%20S.%2C%20Steiner%20R.%20A.%2C%20Nicholls%20R.%20A.%2C%20Winn%20M.%20D.%2C%20Long%20F.%20%26amp%3B%20Vagin%20A.%20A.%20%282011%29.%20Acta%20Cryst.%20D67%2C%20355%E2%80%93367.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB22"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB22"></a>Potterton, L., Agirre, J., Ballard, C., Cowtan, K., Dodson, E., Evans, P. R., Jenkins, H. T., Keegan, R., Krissinel, E., Stevenson, K., Lebedev, A., McNicholas, S. J., Nicholls, R. A., Noble, M., Pannu, N. S., Roth, C., Sheldrick, G., Skubak, P., Turkenburg, J., Uski, V., von Delft, F., Waterman, D., Wilson, K., Winn, M. & Wojdyr, M. (2018). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>74</b></span>, 68–84.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000426842000002">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS2059798317016035">CrossRef</a> <a class="biblink" href="https://journals.iucr.org/paper?rr5150">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Potterton%20L.%2C%20Agirre%20J.%2C%20Ballard%20C.%2C%20Cowtan%20K.%2C%20Dodson%20E.%2C%20Evans%20P.%20R.%2C%20Jenkins%20H.%20T.%2C%20Keegan%20R.%2C%20Krissinel%20E.%2C%20Stevenson%20K.%2C%20Lebedev%20A.%2C%20McNicholas%20S.%20J.%2C%20Nicholls%20R.%20A.%2C%20Noble%20M.%2C%20Pannu%20N.%20S.%2C%20Roth%20C.%2C%20Sheldrick%20G.%2C%20Skubak%20P.%2C%20Turkenburg%20J.%2C%20Uski%20V.%2C%20von%20Delft%20F.%2C%20Waterman%20D.%2C%20Wilson%20K.%2C%20Winn%20M.%20%26amp%3B%20Wojdyr%20M.%20%282018%29.%20Acta%20Cryst.%20D74%2C%2068%E2%80%9384.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB23"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB23"></a>Potterton, L., McNicholas, S., Krissinel, E., Gruber, J., Cowtan, K., Emsley, P., Murshudov, G. N., Cohen, S., Perrakis, A. & Noble, M. (2004). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>60</b></span>, 2288–2294.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000225360500020">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444904023716">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BD2cXhtVars7vN&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=a5e6bd9ac3df0dc6356942ec735aa243">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?ba5074">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Potterton%20L.%2C%20McNicholas%20S.%2C%20Krissinel%20E.%2C%20Gruber%20J.%2C%20Cowtan%20K.%2C%20Emsley%20P.%2C%20Murshudov%20G.%20N.%2C%20Cohen%20S.%2C%20Perrakis%20A.%20%26amp%3B%20Noble%20M.%20%282004%29.%20Acta%20Cryst.%20D60%2C%202288%E2%80%932294.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB24"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB24"></a>Protein Data Bank (1971). <span class="it"><i>Nature New Biol.</i></span> <span class="b"><b>233</b></span>, 223.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=20480989">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Protein%20Data%20Bank%20%281971%29.%20Nature%20New%20Biol.%20233%2C%20223.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB25"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB25"></a>Rose, A. S., Bradley, A. R., Valasatava, Y., Duarte, J. M., Prlić, A. & Rose, P. W. (2018). <span class="it"><i>Bioinformatics</i></span>, bty419.  <a class="biblink" href="https://scholar.google.com/scholar?q=Rose%20A.%20S.%2C%20Bradley%20A.%20R.%2C%20Valasatava%20Y.%2C%20Duarte%20J.%20M.%2C%20Prli%C4%87%20A.%20%26amp%3B%20Rose%20P.%20W.%20%282018%29.%20Bioinformatics%2C%20bty419.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB26"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB26"></a>Sehnal, D., Deshpande, M., Vařeková, R. S., Mir, S., Berka, K., Midlik, A., Pravda, L., Velankar, S. & Koča, J. (2017). <span class="it"><i>Nat. Methods</i></span>, <span class="b"><b>14</b></span>, 1121–1122.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000416604800004">Web of Science</a> <a class="biblink" href="https://doi.org/10.1038%2Fnmeth.4499">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC2sXhvFWhtLfI&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=17817e0f59e091a3465f782c1af20340">CAS</a> <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=pmed&pmid=29190272">PubMed</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Sehnal%20D.%2C%20Deshpande%20M.%2C%20Va%C5%99ekov%C3%A1%20R.%20S.%2C%20Mir%20S.%2C%20Berka%20K.%2C%20Midlik%20A.%2C%20Pravda%20L.%2C%20Velankar%20S.%20%26amp%3B%20Ko%C4%8Da%20J.%20%282017%29.%20Nat.%20Methods%2C%2014%2C%201121%E2%80%931122.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB27"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB27"></a>Ulrich, E. L., Argentar, D., Klimowicz, A. & Markley, J. L. (1996). <span class="it"><i>Acta Cryst.</i></span> A<span class="b"><b>52</b></span>, C577–C577.  <a class="biblink" href="https://doi.org/10.1107%2FS0108767396076519">CrossRef</a> <a class="biblink" href="https://journals.iucr.org/paper?a42549">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Ulrich%20E.%20L.%2C%20Argentar%20D.%2C%20Klimowicz%20A.%20%26amp%3B%20Markley%20J.%20L.%20%281996%29.%20Acta%20Cryst.%20A52%2C%20C577%E2%80%93C577.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB28"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB28"></a>Ulrich, E. L., Baskaran, K., Dashti, H., Ioannidis, Y. E., Livny, M., Romero, P. R., Maziuk, D., Wedell, J. R., Yao, H., Eghbalnia, H. R., Hoch, J. C. & Markley, J. L. (2018). <span class="it"><i>J. Biomol. NMR</i></span>, pp. 1–5.  <a class="biblink" href="https://scholar.google.com/scholar?q=Ulrich%2C%20E.%20L.%2C%20Baskaran%2C%20K.%2C%20Dashti%2C%20H.%2C%20Ioannidis%2C%20Y.%20E.%2C%20Livny%2C%20M.%2C%20Romero%2C%20P.%20R.%2C%20Maziuk%2C%20D.%2C%20Wedell%2C%20J.%20R.%2C%20Yao%2C%20H.%2C%20Eghbalnia%2C%20H.%20R.%2C%20Hoch%2C%20J.%20C.%20%26amp%3B%20Markley%2C%20J.%20L.%20%282018%29.%20J.%20Biomol.%20NMR%2C%20pp.%201-5.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB29"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB29"></a>Westbrook, J., Henrick, K., Ulrich, E. L. & Berman, H. M. (2005). <span class="it"><i>International Tables for Crystallography</i></span>, Vol. G, edited by S. R. Hall & B. McMahon, pp. 195–198. Dordrecht, The Netherlands: Springer.  <a class="biblink" href="https://scholar.google.com/scholar?q=Westbrook%2C%20J.%2C%20Henrick%2C%20K.%2C%20Ulrich%2C%20E.%20L.%20%26amp%3B%20Berman%2C%20H.%20M.%20%282005%29.%20International%20Tables%20for%20Crystallography%2C%20Vol.%20G%2C%20edited%20by%20S.%20R.%20Hall%20%26amp%3B%20B.%20McMahon%2C%20pp.%20195-198.%20Dordrecht%2C%20The%20Netherlands%3A%20Springer.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB30"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB30"></a>Westbrook, J. D. & Fitzgerald, P. M. D. (2009). <span class="it"><i>Structural Bioinformatics</i></span>, 2nd ed, edited by P. E. Bourne & J. Gu, pp. 271–291. Hoboken, NJ: John Wiley & Sons, Inc.  <a class="biblink" href="https://scholar.google.com/scholar?q=Westbrook%2C%20J.%20D.%20%26amp%3B%20Fitzgerald%2C%20P.%20M.%20D.%20%282009%29.%20Structural%20Bioinformatics%2C%202nd%20ed%2C%20edited%20by%20P.%20E.%20Bourne%20%26amp%3B%20J.%20Gu%2C%20pp.%20271-291.%20Hoboken%2C%20NJ%3A%20John%20Wiley%20%26amp%3B%20Sons%2C%20Inc.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB31"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB31"></a>Wilkinson, M. D., Dumontier, M., Aalbersberg, I. J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J. W., da Silva Santos, L. B., Bourne, P. E., Bouwman, J., Brookes, A. J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C. T., Finkers, R., Gonzalez-Beltran, A., Gray, A. J., Groth, P., Goble, C., Grethe, J. S., Heringa, J., t Hoen, P. A., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S. J., Martone, M. E., Mons, A., Packer, A. L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S. A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M. A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J. & Mons, B. (2016). <span class="it"><i>Sci Data</i></span>, <span class="b"><b>3</b></span>, 1–9.  <a class="biblink" href="https://scholar.google.com/scholar?q=Wilkinson%2C%20M.%20D.%2C%20Dumontier%2C%20M.%2C%20Aalbersberg%2C%20I.%20J.%2C%20Appleton%2C%20G.%2C%20Axton%2C%20M.%2C%20Baak%2C%20A.%2C%20Blomberg%2C%20N.%2C%20Boiten%2C%20J.%20W.%2C%20da%20Silva%20Santos%2C%20L.%20B.%2C%20Bourne%2C%20P.%20E.%2C%20Bouwman%2C%20J.%2C%20Brookes%2C%20A.%20J.%2C%20Clark%2C%20T.%2C%20Crosas%2C%20M.%2C%20Dillo%2C%20I.%2C%20Dumon%2C%20O.%2C%20Edmunds%2C%20S.%2C%20Evelo%2C%20C.%20T.%2C%20Finkers%2C%20R.%2C%20Gonzalez-Beltran%2C%20A.%2C%20Gray%2C%20A.%20J.%2C%20Groth%2C%20P.%2C%20Goble%2C%20C.%2C%20Grethe%2C%20J.%20S.%2C%20Heringa%2C%20J.%2C%20t.%20Hoen%2C%20P.%20A.%2C%20Hooft%2C%20R.%2C%20Kuhn%2C%20T.%2C%20Kok%2C%20R.%2C%20Kok%2C%20J.%2C%20Lusher%2C%20S.%20J.%2C%20Martone%2C%20M.%20E.%2C%20Mons%2C%20A.%2C%20Packer%2C%20A.%20L.%2C%20Persson%2C%20B.%2C%20Rocca-Serra%2C%20P.%2C%20Roos%2C%20M.%2C%20van%20Schaik%2C%20R.%2C%20Sansone%2C%20S.%20A.%2C%20Schultes%2C%20E.%2C%20Sengstag%2C%20T.%2C%20Slater%2C%20T.%2C%20Strawn%2C%20G.%2C%20Swertz%2C%20M.%20A.%2C%20Thompson%2C%20M.%2C%20van%20der%20Lei%2C%20J.%2C%20van%20Mulligen%2C%20E.%2C%20Velterop%2C%20J.%2C%20Waagmeester%2C%20A.%2C%20Wittenburg%2C%20P.%2C%20Wolstencroft%2C%20K.%2C%20Zhao%2C%20J.%20%26amp%3B%20Mons%2C%20B.%20%282016%29.%20Sci%20Data%2C%203%2C%201-9.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB32"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB32"></a>wwPDB consortium (2019). <span class="it"><i>Nucleic Acids Res.</i></span> <span class="b"><b>47</b></span>, D520–D528.  <a class="biblink" href="https://scholar.google.com/scholar?q=wwPDB%20consortium.%20%282019%29.%20Nucleic%20Acids%20Res.%2047%2C%20D520-D528.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB33"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB33"></a>Yang, H., Guranovic, V., Dutta, S., Feng, Z., Berman, H. M. & Westbrook, J. D. (2004). <span class="it"><i>Acta Cryst.</i></span> D<span class="b"><b>60</b></span>, 1833–1839.  <a class="biblink" href="https://scripts.iucr.org/cgi-bin/cr.cgi?rm=isi&ut=000224050900017">Web of Science</a> <a class="biblink" href="https://doi.org/10.1107%2FS0907444904019419">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BD2cXnslOltbo%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=c9af098a842f8ac679219349b94394d4">CAS</a> <a class="biblink" href="https://journals.iucr.org/paper?be5021">IUCr Journals</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Yang%20H.%2C%20Guranovic%20V.%2C%20Dutta%20S.%2C%20Feng%20Z.%2C%20Berman%20H.%20M.%20%26amp%3B%20Westbrook%20J.%20D.%20%282004%29.%20Acta%20Cryst.%20D60%2C%201833%E2%80%931839.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB34"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB34"></a>Young, J. Y., Westbrook, J. D., Feng, Z., Peisach, E., Persikova, I., Sala, R., Sen, S., Berrisford, J. M., Swaminathan, G. J., Oldfield, T. J., Gutmanas, A., Igarashi, R., Armstrong, D. R., Baskaran, K., Chen, L., Chen, M., Clark, A. R., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Ikegawa, Y., Kengaku, Y., Lawson, C. L., Liang, Y., Mak, L., Mukhopadhyay, A., Narayanan, B., Nishiyama, K., Patwardhan, A., Sahni, G., Sanz-Garcia, E., Sato, J., Sekharan, M. R., Shao, C., Smart, O. S., Tan, L., van Ginkel, G., Yang, H., Zhuravleva, M. A., Markley, J. L., Nakamura, H., Kurisu, G., Kleywegt, G. J., Velankar, S., Berman, H. M. & Burley, S. K. (2018). <span class="it"><i>Database</i></span>, <span class="b"><b>2018</b></span>, bay002.  <a class="biblink" href="https://doi.org/10.1093%2Fdatabase%2Fbay002">CrossRef</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Young%20J.%20Y.%2C%20Westbrook%20J.%20D.%2C%20Feng%20Z.%2C%20Peisach%20E.%2C%20Persikova%20I.%2C%20Sala%20R.%2C%20Sen%20S.%2C%20Berrisford%20J.%20M.%2C%20Swaminathan%20G.%20J.%2C%20Oldfield%20T.%20J.%2C%20Gutmanas%20A.%2C%20Igarashi%20R.%2C%20Armstrong%20D.%20R.%2C%20Baskaran%20K.%2C%20Chen%20L.%2C%20Chen%20M.%2C%20Clark%20A.%20R.%2C%20Di%20Costanzo%20L.%2C%20Dimitropoulos%20D.%2C%20Gao%20G.%2C%20Ghosh%20S.%2C%20Gore%20S.%2C%20Guranovic%20V.%2C%20Hendrickx%20P.%20M.%20S.%2C%20Hudson%20B.%20P.%2C%20Ikegawa%20Y.%2C%20Kengaku%20Y.%2C%20Lawson%20C.%20L.%2C%20Liang%20Y.%2C%20Mak%20L.%2C%20Mukhopadhyay%20A.%2C%20Narayanan%20B.%2C%20Nishiyama%20K.%2C%20Patwardhan%20A.%2C%20Sahni%20G.%2C%20Sanz-Garcia%20E.%2C%20Sato%20J.%2C%20Sekharan%20M.%20R.%2C%20Shao%20C.%2C%20Smart%20O.%20S.%2C%20Tan%20L.%2C%20van%20Ginkel%20G.%2C%20Yang%20H.%2C%20Zhuravleva%20M.%20A.%2C%20Markley%20J.%20L.%2C%20Nakamura%20H.%2C%20Kurisu%20G.%2C%20Kleywegt%20G.%20J.%2C%20Velankar%20S.%2C%20Berman%20H.%20M.%20%26amp%3B%20Burley%20S.%20K.%20%282018%29.%20Database%2C%202018%2C%20bay002.">Google Scholar</a><br /> </span> <span class="font_size_3 bb"><a href="#sourceBB35"><img alt="First citation" class="bibarrow" src="../../../../../../logos/arrows/d_uparr.gif" title="First citation" /></a><a class="bbanchor" id="BB35"></a>Young, J. Y., Westbrook, J. D., Feng, Z., Sala, R., Peisach, E., Oldfield, T. J., Sen, S., Gutmanas, A., Armstrong, D. R., Berrisford, J. M., Chen, L., Chen, M., Di Costanzo, L., Dimitropoulos, D., Gao, G., Ghosh, S., Gore, S., Guranovic, V., Hendrickx, P. M. S., Hudson, B. P., Igarashi, R., Ikegawa, Y., Kobayashi, N., Lawson, C. L., Liang, Y., Mading, S., Mak, L., Mir, M. S., Mukhopadhyay, A., Patwardhan, A., Persikova, I., Rinaldi, L., Sanz-Garcia, E., Sekharan, M. R., Shao, C., Swaminathan, G. J., Tan, L., Ulrich, E. L., van Ginkel, G., Yamashita, R., Yang, H., Zhuravleva, M. A., Quesada, M., Kleywegt, G. J., Berman, H. M., Markley, J. L., Nakamura, H., Velankar, S. & Burley, S. K. (2017). <span class="it"><i>Structure</i></span>, <span class="b"><b>25</b></span>, 536–545.  <a class="biblink" href="https://doi.org/10.1016%2Fj.str.2017.01.004">CrossRef</a> <a class="biblink" href="https://chemport.cas.org/cgi-bin/sdcgi?APP=ftslink&action=reflink&origin=iucr&version=1.0&coi=1:CAS:528:DC%2BC2sXisF2ju7c%3D&pissn=unknown_on_link_creation&pyear=unknown_on_link_creation&md5=21cc2eb18a38a6daa8664564787ca3db">CAS</a> <a class="biblink" href="https://scholar.google.com/scholar?q=Young%20J.%20Y.%2C%20Westbrook%20J.%20D.%2C%20Feng%20Z.%2C%20Sala%20R.%2C%20Peisach%20E.%2C%20Oldfield%20T.%20J.%2C%20Sen%20S.%2C%20Gutmanas%20A.%2C%20Armstrong%20D.%20R.%2C%20Berrisford%20J.%20M.%2C%20Chen%20L.%2C%20Chen%20M.%2C%20Di%20Costanzo%20L.%2C%20Dimitropoulos%20D.%2C%20Gao%20G.%2C%20Ghosh%20S.%2C%20Gore%20S.%2C%20Guranovic%20V.%2C%20Hendrickx%20P.%20M.%20S.%2C%20Hudson%20B.%20P.%2C%20Igarashi%20R.%2C%20Ikegawa%20Y.%2C%20Kobayashi%20N.%2C%20Lawson%20C.%20L.%2C%20Liang%20Y.%2C%20Mading%20S.%2C%20Mak%20L.%2C%20Mir%20M.%20S.%2C%20Mukhopadhyay%20A.%2C%20Patwardhan%20A.%2C%20Persikova%20I.%2C%20Rinaldi%20L.%2C%20Sanz-Garcia%20E.%2C%20Sekharan%20M.%20R.%2C%20Shao%20C.%2C%20Swaminathan%20G.%20J.%2C%20Tan%20L.%2C%20Ulrich%20E.%20L.%2C%20van%20Ginkel%20G.%2C%20Yamashita%20R.%2C%20Yang%20H.%2C%20Zhuravleva%20M.%20A.%2C%20Quesada%20M.%2C%20Kleywegt%20G.%20J.%2C%20Berman%20H.%20M.%2C%20Markley%20J.%20L.%2C%20Nakamura%20H.%2C%20Velankar%20S.%20%26amp%3B%20Burley%20S.%20K.%20%282017%29.%20Structure%2C%2025%2C%20536%E2%80%93545.">Google Scholar</a><br /> </span> </p> </div> <div class="oainfo"><p>© International Union of Crystallography. Prior permission is not required to reproduce short quotations, tables and figures from this article, provided the original authors and source are cited. For more information, click <a href="https://journals.iucr.org/services/permissions.html">here</a>.</p></div><div class="jinfo_header jinfo_header_article"> <div class="jh_catchline"> <div class="jh_left"> <div class="jicon_d"><table class="layout" style=""><tr><td><a href="/d"><img alt="Journal logo" class="jicon" src="//journals.iucr.org/logos/jicons/d_96x112.png" /></a></td><td><span class="jicon_logotitle">STRUCTURAL<br />BIOLOGY</span></td></tr></table></div> <div class="clear"></div> <div class="jh_issn">ISSN: 2059-7983</div><div class="clear"></div> </div> <div class="jh_right"> <div class="jh_issueinfo"><span class="jh_volume" style=""><a href="/d/services/archive.html" style=""><span style="">Volume 75</span></a></span><span class="jh_biblspace" style="">|</span> <span class="jh_part"><a href="../index.html">Part 4</a></span><span class="jh_biblspace" style="">|</span> <span class="jh_monthandyear"><a href="../index.html"><span style="">April 2019</span></a></span><span class="jh_biblspace" style="">|</span> <span class="jh_pages">Pages 451-454</span><br /></div><div class="clear"></div> <div class="jh_doi"> <span class="doi_catchline"><a href="https://doi.org/10.1107/S2059798319004522">https://doi.org/10.1107/S2059798319004522</a></span> </div><div class="clear"></div> <div class="jh_openaccesslogo"><div class="freelogo"><div class="oalogotext" style="" title="">Free <img alt="Open Access" class="oalogo" src="/logos/open.png" /></div></div> </div> <div class="clear"></div> </div><div class="clear"></div> </div> </div> <div class="clear"></div> </div> </div> </div> </div> <div class="clear"></div> </div> <div id="journalsocialmedia"><table class="sociald" summary="social media"><tbody><tr><td class="socialtitle">Follow Acta Cryst. D</td><td class="socialimg"><table class="button_sgl_table" summary="formatting"><tbody><tr><td class="noextraspace"><a href="https://www.iucr.org/people/wdc/ealert"><img alt="Sign up for e-alerts" src="/logos/mail_24.png" title="Sign up for e-alerts" /></a></td></tr></tbody></table></td><td class="slink"><a href="https://www.iucr.org/people/wdc/ealert" title="Sign up for e-alerts">E-alerts</a></td><td class="socialimg"><table class="button_sgl_table" summary="formatting"><tbody><tr><td class="noextraspace"><a href="https://twitter.com/ActaCrystD" target="_blank"><img alt="Follow Acta Cryst. on Twitter" src="/logos/twitter_24.png" title="Follow Acta Cryst. on Twitter" /></a></td></tr></tbody></table></td><td class="slink"><a href="https://twitter.com/ActaCrystD" target="_blank" title="Follow Acta Cryst. on Twitter">Twitter</a></td><td class="socialimg"><table class="button_sgl_table" summary="formatting"><tbody><tr><td class="noextraspace"><a href="https://www.facebook.com/iucr.org" target="_blank"><img alt="Follow us on facebook" src="/logos/facebook_24.png" title="Follow us on facebook" /></a></td></tr></tbody></table></td><td class="slink"><a href="https://www.facebook.com/iucr.org" target="_blank" title="Follow us on facebook">Facebook</a></td><td class="socialimg"><table class="button_sgl_table" summary="formatting"><tbody><tr><td class="noextraspace"><a href="https://journals.iucr.org/services/rss.html"><img alt="Sign up for RSS feeds" src="/logos/rss_24.png" title="Sign up for RSS feeds" /></a></td></tr></tbody></table></td><td class="slink"><a href="https://journals.iucr.org/services/rss.html" title="Sign up for RSS feeds">RSS</a></td></tr></tbody></table></div> <hr /> <div id="footersearch"> <form accept-charset="utf-8" action="//scripts.iucr.org/cgi-bin/full_search" method="post"> <div id="fs_search"> <table class="center" id="fs_tfooter" summary="search formatting"> <tbody> <tr> <td class="inputWrap" colspan="2" id="fs_tdwords"> <label for="fs_words">Search IUCr Journals</label> <input id="fs_words" name="words" title="Search IUCr Journals" type="text" /> </td> <td class="inputWrap" colspan="2" id="fs_tddoi"> <label for="fs_doi">doi</label><input id="fs_doi" name="doi" title="doi" type="text" /> </td> <td id="fs_tdgo" rowspan="2"> <input id="fs_go" name="Action" type="submit" value="GO" /><br /> <a class="link" href="https://scripts.iucr.org/cgi-bin/full_search" id="fs_advs" title="advanced search">Advanced search</a> </td> </tr> <tr> <td class="inputWrap" id="fs_tdauthor"> <label for="fs_authorsearch">Author</label> <input id="fs_authorsearch" name="authorsearch" size="15" title="author" type="text" /> </td> <td id="fs_tdjournalList"> <select class="toright" id="fs_journalList" name="journalList" onchange="$(this).css('color','#000');$(this).children().css('color','#666');" size="1"><option selected="selected" value="">All journals</option> <option value="m">IUCrJ</option> <option value="x">IUCrData</option> <option value="q">Acta Cryst</option> <option value="a">Acta Cryst A</option> <option value="b">Acta Cryst B</option> <option value="c">Acta Cryst C</option> <option value="d">Acta Cryst D</option> <option value="e">Acta Cryst E</option> <option value="f">Acta Cryst F</option> <option value="j">J Appl Cryst</option> <option value="s">J Synchrotron Rad</option> </select> </td> <td class="inputWrap" id="fs_tdvolume"> <label for="fs_volumeselect">volume</label><input id="fs_volumeselect" name="volumeselect" size="6" title="volume" type="text" /> </td> <td class="inputWrap" id="fs_tdpage"> <label for="fs_fpageselect">page</label><input id="fs_fpageselect" name="fpageselect" size="4" title="page" type="text" /> </td> </tr> </tbody> </table> </div> </form> </div> <div class="" id="footer"> <div class="center" id="ft_linkbar"> Copyright © <a href="https://www.iucr.org/" title="International Union of Crystallography">International Union of Crystallography</a><br /> <a href="/" title="Home">Home</a> <a href="/services/contactus.html" title="Contact us">Contact us</a> <a href="/services/siteindex.html" title="Site index">Site index</a> <a href="https://www.iucr.org/" title="About us">About us</a> <a href="/services/organizations.html" title="Partners and site credits">Partners and site credits</a> <a href="/services/help.html" title="Help">Help</a> <a href="/services/termsofuse.html" title="Terms of use">Terms of use</a><a href="/services/privacy.html" title="Privacy and cookies">Privacy and cookies</a> </div> <div class="center" id="ft_whoarewe"> The IUCr is a scientific union serving the interests of crystallographers and other scientists employing crystallographic methods. </div> </div> </div></div> <script src="https://ajax.googleapis.com/ajax/libs/jquery/1.11.1/jquery.min.js" type="text/javascript"></script> <script src="https://ajax.googleapis.com/ajax/libs/jqueryui/1.10.3/jquery-ui.min.js" type="text/javascript"></script> <script src="/javascript/jquery.dotdotdot.min.js" type="text/javascript"></script> <script src="/javascript/jquery/jquery.validate.js" type="text/javascript"></script> <script type="text/javascript"> $(document).ready(function(){ $("button").click(function(){ $(".mathmode").toggle(); }); }); </script> <script src="/javascript/inputmask-1.1.js" type="text/javascript"></script> <script src="/javascript/iucrscripts.js" type="text/javascript"></script> <script type="text/javascript">  </script> <script src="/javascript/jquery/tabber-minimized.js" type="text/javascript"></script> <script src="https://s7.addthis.com/js/250/addthis_widget.js#username=xa-4c1f58342aca04f0" type="text/javascript"></script> <script type="text/javascript">  </script> <script src="/javascript/jquery/jquery.cookie.js" type="text/javascript"></script> <script src="/javascript/reference.js" type="text/javascript"></script> <script src="//journals.iucr.org/javascript/subwindow.js" type="text/javascript"></script> <script src="/javascript/contents.js" type="text/javascript"></script> <script src="/javascript/menus.js" type="text/javascript"></script> <script src="//publcif.iucr.org/widgets/cifmol/cifmol_min.js" type="text/javascript"></script> <script src="//publcif.iucr.org/widgets/pageels/sup_cif.js" type="text/javascript"></script>  <script charset="utf-8" src="//publcif.iucr.org/widgets/flot/jquery.flot.js" type="text/javascript"></script><script charset="utf-8" src="//publcif.iucr.org/orcid/js/citeplot.js" type="text/javascript"></script>   </body>  </html>