13 Aug
2011
13 Aug
'11
4:45 p.m.
Yuri wrote:
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.