[phenixbb] Refining structure with overlapping conformations of different residues

Igor Petrik petrik1 at illinois.edu
Thu Sep 18 13:30:06 PDT 2014


I am trying to refine a structure in which there are two sets of linked
conformations of two residues. Around half of the occupancy (altloc A)
corresponds to the sidechain of residue 29 pointing into the pocket and
residue 65 pointing out and the other conformation (altloc B) has the side
chain of residue 65 in the pocket (where residue 29 is in altloc A) and
residue 29 pointing out of the pocket. I am refining them by using
occupancy refinement groups in, but phenix refine seems to think that
altloc A of residue 29 and altloc B of residue 65 may exist at the same
time and pushes them apart to avoid clashes. Is there any way around this?

- Igor
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