PDBx/mmCIF
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Data Category refine_occupancy

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General

Category name
refine_occupancy
Required in PDB entries
no
Category group membership
refine_group
Used in current PDB entries
Yes, in about 0.1 % of entries

Category Relationship Diagrams

70
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70
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Category Description 

               Data items in the REFINE_OCCUPANCY category record details
               about the treatment of atom occupancies during refinement.

Category Example

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    loop_
    _refine_occupancy.class
    _refine_occupancy.treatment
    _refine_occupancy.value
    _refine_occupancy.details
     'protein'                  fix  1.00  .
     'solvent'                  fix  1.00  .
     'inhibitor orientation 1'  fix  0.65  .
     'inhibitor orientation 2'  fix  0.35
    ; The inhibitor binds to the enzyme in two alternative
      conformations. The occupancy of each conformation was
      adjusted so as to result in approximately equal mean
      thermal factors for the atoms in each conformation.
    ;

Key Data Items

Category Data Items

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