CIF - The Goals Behind Creating the mmCIF Dictionary

Goals

• Every field of every PDB record type should be represented.
• All features present in the materials and methods section of a structure oriented journal should be represented i.e. crystallization conditions, crystal morphology, diffraction experiment, phasing methodology, and refinement details.
• The biologically active molecule should be fully described.
• Any interesting structural subcomponent should be fully described.
• hkl data (including that collected at different wavelengths) should be fully described.
• NMR data should be included only in so far as it is included in the PDB
• A higher order structure description was considered beyond the scope of v1.0 of the dictionary. That is, nothing beyond secondary structure is described.
• Cannonical and non-cannonical groups are described.
• Links to other data resources should be provided.
• Appropriate 3-D views and 2-D chemical diagrams should be defined.