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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001020 Chapter 4.11 Macromolecular dictionary (mmCIF)
Paula M. D. Fitzgeralda, John D. Westbrookb, Phillip E. Bournec, Brian McMahond, Keith D. Watenpaughe and Helen M. Bermanb
aMerck Research Laboratories, Rahway, New Jersey, USA, bProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, NJ 08854, USA, cResearch Collaboratory for Structural Bioinformatics, San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0537, USA, dInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, UK, and eStructural, Analytical and Medicinal Chemistry, Pharmacia Corporation, Kalamazoo, Michigan, USA. This is version 2.0.11 of the macromolecular CIF dictionary (mmCIF), dated 300 May 2007. The philosophy behind this dictionary and the history of its development are described in Chapter 8.1. A detailed commentary on the use of the dictionary is given in Chapter 3.11. Keywords: atom sites; atom properties; bond angles; bond distances; bond types; category groups; chemical components; chemistry; connectivity; macromolecular Crystallographic Information File; mmCIF dictionary; data collection; disorder; experimental measurements; geometry; hydrogen bonds; instrumentation; intensity measurements; reflection measurements; interatomic contacts; macromolecular structure; molecular geometry; noncrystallographic symmetry; secondary structure; macromolecular sequence; phasing; Protein Data Bank; R factors; bond valence; databases; software; computer programs; citations; metadata; publishing; refinement; space-group information; structural models; structure analysis; symmetry; torsion angles. |
This chapter is in preparation
