Hi Petros, I believe this question is addressed here: 13 typical occupancy refinement scenarios and available options in/phenix.refine/ http://phenix-online.org/newsletter/CCN_2015_07.pdf#page=12— Afonine, P.V. (2015)./Comput. Crystallogr. Newsl./*5*, 37-46. http://phenix-online.org/newsletter/CCN_2015_07.pdf#page=12 Please feel free to come back with more questions, if needed! Pavel
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. Petros
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.