[phenixbb] Refinement of two co-factors at the same position
georg.mlynek at univie.ac.at
Wed Apr 12 09:46:00 PDT 2017
Dear Kornelius, you can find the answer here
The example is crambin: crambin displays amino acid heterogeneity at
position 22(Pro or Ser) and 25 (Leu or Ile).
*However atoms overlapping (***crambin)* crashes Coot until you add*
to $HOME/.coot.py in OSX or the appropriate place on Windows. For
Windows, as there is no $HOME, Coot uses .coot.py or .coot-preferences/
directory for configuration - these can be found (added to) the
directory in which Coot was installed (e.g. C:\WinCoot).
Best regards, Georg.
Am 12.04.2017 um 17:57 schrieb Kornelius Zeth:
> Dear all,
> I’m trying to refine the occupancy and position of two co-factors iron
> (III) and FEO (Fe-O-Fe) in a crystal structure. The iron (III) is
> placed with some occupancy on one of the iron positions in FEO. If I
> refine them together in Phenix with low occ phenix.refine moves the
> atoms apart. What is the best way of dealing with this problem?
> Thanks and best wishes
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