Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_OCCUPANCY

Name:
'refine_occupancy'

Description:

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

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.
 
    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.
    ;



Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_occupancy.class

Mandatory category: no