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 atomic occupancies during refinement.

Category Example

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     loop_
    _refine_occupancy.pdbx_refine_id
    _refine_occupancy.class
    _refine_occupancy.treatment
    _refine_occupancy.value
    _refine_occupancy.details
     'x-ray' 'protein'                  fix  1.00  .
     'x-ray' 'solvent'                  fix  1.00  .
     'x-ray' 'inhibitor orientation 1'  fix  0.65  .
     'x-ray' '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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