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Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Sun Mar 29 12:17:25 PDT 2009
> I have a Ca2+ ion in a special position. the ocupancy should be 0.5, as
> the other half belongs to a symmetry-related molecule. However,
> refinement makes the occupansy 1. What should I do to prevent this?
> Should not it find automatically that?
phenix.refine uses the correct symmetry factor automatically
(internally). Unless you have an actual partial occupancy, the
occupancy factor in the pdb file should be 1, irrespective of the
multiplicity of the special position.
Let me know if this doesn't answer your question.
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