[phenixbb] Unexpected Occupancy refiniement for ligands...
Edward A. Berry
BerryE at upstate.edu
Sat Aug 13 09:45:32 PDT 2011
> HETATM 6875 HC22 MLA L 3 33.760 -29.776 6.943 1.00 30.56
> C H
> Each atom is getting an individual occupancy assigned, which physically
> is impossible :)
> Any light?
> Could it be my selection syntax?
Could be- What was your selection syntax?
For waters its probably not a good idea to refine occupancy - let the B factor
take care of it unless you have really high resolution.
For larger ligands I think it makes sense to refine occupancy (for the
whole ligand as a single occupancy group) and individual isotropic ADP.
The ADP's can only spread the electrons around, cannot correct if
the integrated electron density for the ligand is less than expected.
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