Der CCP4 community,
Is there a refinement program that can handle protein monomers sitting
on crystallographic 2-folds?
This is probably a strange question but we have the following situation.
We have a 2.6 Ang datasets in SG P3221 (Rpim=4%, Isa=19.6) and a clear
molrep solution with 2 chains, albeit with tNCS (0/0/0.5) that can be
refined to around 27/33% Rfactor. According to Vm a third chain could be
present. So far so good, but there is clear difference ED for a third
chain sitting exactly on the 2-fold. Since the protein has a peculiar
shape, one can tell even its orientation. I can relax the symmetry to
P32 (or even P1) and place the missing chain with 50% occupancy on the
2-fold. This model can be refined, but I do not like this work around,
because the data is clearly P3221.
Any hints on similar crystal pathologies and how they have been handled
would be helpful.
All the best,
Peer
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