[phenixbb] sulfate on a 2 fold axis
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Thu Nov 12 09:22:54 PST 2009
> I am finishing to refine a structure using Phenix. A sulfate ion is
> located on a 2 fold axis. When I refine the structure with Refmac, the
> geometry of the ion is well conserved, while when I use Phenix the
> geometry is destroyed and the sulfate ion is like a cross!! Any idea to
> keep the good geometry of this ion in Phenix during the refinement?
Sorry, currently, phenix.refine doesn't support disorder around
special positions. One possible workaround is to keep the sulfate
fixed during refinement (atom selection such as "not resname SO4"
in the refine scope) with occ 0.5 for the O and full occ for the S,
another one to remove the O from the PDB file and only refine the S.
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