[phenixbb] occupancy group definition

Christian Roth christian.roth at bbz.uni-leipzig.de
Fri Jun 22 07:06:44 PDT 2012

Dear All,
I have tried an occupancy refinement for a partially modifed residue.
I have split the residue in altloc A and B and the modification (PMSF) is 
attached on B. I included the PMS moiety as part of the residue and gave them 
altloc B. I created the cif link. The refinement resulted in a strange mixture 
of occupancys for PMS  around 0.8 and both Serins 0.23 an 0.77. So PMS is not 
part of the residue. I am not sure about the correct syntax for the 
constrained group. At the moment I  have used
constrained_group {
        selection = chain A and resseq 130 and altloc A
        selection = chain A and resname PMS and altloc B
However the Serine pat of altloc B refines to a value not compatible to the PMS 
values or the Altloc A value of the serine. How do I incorporate the altloc B 
for the serine?

Thanks in advance for your help


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