[phenixbb] Refinement of two co-factors at the same position

Georg Mlynek georg.mlynek at univie.ac.at
Wed Apr 12 09:46:00 PDT 2017

Dear Kornelius, you can find the answer here


example 5.

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
> Kornelius
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