Category refine_occupancy
Category Description
Data items in the REFINE_OCCUPANCY category record details
about the treatment of atom occupancies during refinement.
Category Examples
Example 1:
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.
;
Key Category Items
Items in Category refine_occupancy
