4.5. Macromolecular dictionary (mmCIF)
P. M. D. Fitzgerald, J. D. Westbrook, P. E. Bourne, B. McMahon, K. D. Watenpaugh and H. M. Berman
Abstract
This chapter presents the contents of the macromolecular CIF dictionary (mmCIF).
The data names defined in the mmCIF dictionary are suitable for the description of a macromolecular structure determination experiment and the consequent structure model. They include provision for:
- recording all the information to be found in a deposit record for a macromolecule held at the Protein Data Bank
- including all the information needed for a materials and methods section of a structure paper, including major features of the crystal, the diffraction experiment, the phasing calculations and refinement
- describing the biologically active molecule and important structural sub-components
- representing atomic positions with orthogonal or fractional coordinates
- describing the initial experimental reflection data as well as the final processed data
- defining crystallographic and noncrystallographic symmetry
- describing the characteristics and geometry of canonical and non-canonical amino acids, nucleotides, sugars and heterogen groups
- describing the chemistry of the component parts of the macromolecule
- providing links from elements of the structure to appropriate entries in publicly available databases
- defining meaningful three-dimensional views of the structure to highlight functional and structural features
- summarizing the features of an ensemble of structures
Version 2.0.09 of the mmCIF dictionary contains definitions for 1802 data items grouped in 167 categories.
mmCIF dictionaryReferences
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