[phenixbb] occupancy refinement of a metal ion

Christian Roth christian.roth at bbz.uni-leipzig.de
Wed Oct 20 12:44:33 PDT 2010

Dear all,

if I understood the manual correctly I could refine the occupancy and set the 
B-Factor to a constant value, or vice versa. Is there a possibility that 
phenix refine the B-Factor automatically to the value of the coordinating 
residues and adjust than the occupancy to a good value? I seems to be that the 
metal site is not fully occupied.  I  guess I have to set the B-value manually 
to the value of the surrounding residues and do than a refinement, right?

Best regards


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