I'd apreciate advice on following issue: I've nearly finished refinement using Refmac of a structure with data to 1.7A in which a few side chains have 2 conformations. Normally I'd set the occupancies at 0.5 and be done with it. In this case one of the ACs is in the 'active site' and involves a glutamate side chain plus two water molecules. Its clear that one conformer is preferred, as judged by fo-fc maps refined at equal occupacies. Since thi is an important partt of the structure I'd like to be as accurate as reasonable. My question is how to proceed from here. Both conformers make H bonds with either ligand or protein and so probably have similar b values... In principle I could fix B and refine at occupancy steps of say 0.1 and look for fo-fc maps with best residuals around this residue. Is there a better way? It would be nice to refine occupancy automatically in refmac.
Thanks in advance, Mark Mayer, [EMAIL PROTECTED]
