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Category refine_occupancy
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Category Description
Data items in the REFINE_OCCUPANCY category record details
about the treatment of atomic 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
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