International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

© International Union of Crystallography 2006
International Tables for Crystallography (2006). Vol. G. ch. 3.6, p. 148

Table 3.6.4.1 

P. M. D. Fitzgerald,a* J. D. Westbrook,b P. E. Bourne,c B. McMahon,d K. D. Watenpaughe and H. M. Bermanf

a Merck 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, New Jersey, 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, England,eretired; formerly Structural, Analytical and Medicinal Chemistry, Pharmacia Corporation, Kalamazoo, Michigan, USA, and fProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA
Correspondence e-mail:  paula_fitzgerald@merck.com

Table 3.6.4.1 | top | pdf |
Major category groups defined in the mmCIF dictionary

The groups are listed in the order in which they are described in this chapter. There is also an INCLUSIVE category group, which serves as a formal higher-order container group to which all other category groups belong.

Section Category group Subject covered
(a) Experimental measurements
3.6.5.1[link] CELL Unit cell
3.6.5.2[link] DIFFRN Diffraction experiment
3.6.5.3[link] EXPTL Experimental conditions
     
(b) Analysis
3.6.6.1[link] PHASING Phasing techniques
3.6.6.2[link] REFINE Refinement procedures
3.6.6.3[link] REFLN Reflection measurements
     
(c) Atomicity, chemistry and structure
3.6.7.1[link] ATOM Atom sites
3.6.7.2[link] CHEMICAL Chemical properties and nomenclature
3.6.7.3[link] ENTITY Chemical entities
3.6.7.4[link] GEOM Geometry of atom sites
3.6.7.5[link] STRUCT Crystallographic structure
3.6.7.6[link] SYMMETRY Symmetry information
3.6.7.7[link] VALENCE Bond-valence information
     
(d) Publication
3.6.8.1[link] CITATION Bibliographic references
3.6.8.2[link] COMPUTING Computational details of the experiment
3.6.8.3[link] DATABASE Database information
3.6.8.4[link] IUCR Journal housekeeping and the contents of a published article
     
(e) File metadata
3.6.9.1[link] AUDIT Dictionary maintenance and identification
3.6.9.2[link] ENTRY Links between data blocks
3.6.9.3[link] COMPLIANCE Compliance with previous dictionaries