[phenixbb] occupancy_sum_constraints

Petros Giastas petros.giastas at gmail.com
Wed Jul 15 05:58:04 PDT 2020

Dear all,

I have a metal compound interacting with a protein and I am facing the
following problem.

Initially, the metal is equatorially complexed with chlorides, which are
progressively exchanged by water molecules. This hydrolysis is clear from
our spectroscopic analysis, but also from the anomalous maps, which show
weaker peaks for the most exposed chlorides.

The question regarding phenix.refine is:
How can I refine the occupancies of the alternative species (chlorides and
water molecules) and to constrain their sum into the occupancy of the
metal, which is also under refinement?

I cannot find the proper selection syntax to deal with this situation.
Can you help me on that?

Thank you in advance.

P.S. I remember I could treat this kind of problem with shelxl but it has
been a lot of time since I last used shelxl for high resolution protein
refinement and I would not like to go back.
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