PDBx/mmCIF
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Data Category computing

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General

Category name
computing
Required in PDB entries
no
Category group membership
computing_group
Used in current PDB entries
Yes, in about 88.7 % of entries

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories
70
View abbreviated category relationship diagram including only those categories used in current PDB entries.

Category Description 

               Data items in the COMPUTING category record details about the
               computer programs used in the crystal structure analysis.

               Data items in this category would not, in general, be used in
               a macromolecular CIF.  The category SOFTWARE, which allows
               a more detailed description of computer programs and
               their attributes to be given, would be used instead.

Category Example

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    _computing.entry_id             '1ABC'
    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.data_reduction       'CFEO (Solans, 1978)'
    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'
    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'
    _computing.publication_material 'PARST (Nardelli, 1983)'

Key Data Items

Category Data Items

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