[phenixbb] occupancy group definition

Pavel Afonine pafonine at lbl.gov
Fri Jun 22 16:04:50 PDT 2012

Hi Christian,

could you please send me the PDB file and I will have a look? It's hard 
to tell anything without looking at the file.


On 6/22/12 7:06 AM, Christian Roth wrote:
> 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
> Christian

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