[phenixbb] PHENIX user mailing list (Ca2+ ion in a special position)

Edward A. Berry BerryE at upstate.edu
Sun Mar 29 14:46:21 PDT 2009

Ralf W. Grosse-Kunstleve wrote:
> 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.
Doesn't that violate the mandate that the pdb file represent the
contents of the  AU?
Unless I misunderstand Maia's structure, the Ca++ is shared
between two asymmetric units, so each AU contains 0.5 of it?


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