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: No

Category Relationship Diagrams

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Category Description

Additional Descriptive Information for Depositors

 
Select the computer programs used in the crystal 
structure analysis. If several programs were used at any step, enter 
the final one utilized.

Category Example

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    _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)'

Additional Category Example for Depositors

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    _computing.data_collection             'DENZO'
    _computing.data_reduction              'SCALEPACK'
    _computing.structure_solution          'PHASES'
    _computing.structure_refinement        'NUCLSQ'
    ;

Key Data Items

_computing.entry_id

Category Data Items

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