[buster-discuss] BUSTER refinement - constrained occupancy groups?

Jose Artur Brito jbrito at itqb.unl.pt
Wed Apr 20 18:01:37 CEST 2016


Dear All,
is it possible to create "constrained occupancy groups" similarly to 
what phenix.refine has?

I have a heme c with alternate conformation, a cysteine, also with 
alternate conformation, and an active site ligand. I want to constrain 
the occupancy of (heme + ligand + cysteine - alternate conformations A), 
to one group and the occupancy of (heme + cysteine - alternate 
conformations B), to another.

Thanks in advance, cheers,
Jose


-- 
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* José Artur Brito, PhD                        *
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* Post-Doctoral Fellow                         *
* Membrane Protein Crystallography Lab         *
* Instituto de Tecnologia Química e Biológica  *
* Oeiras - Portugal                            *
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