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

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? Ed