[phenixbb] occupancy refinement
Christian Roth
christian.roth at bbz.uni-leipzig.de
Wed Jan 27 01:59:11 PST 2010
Dear all,
I refine a structure of a protein to 1.4 A and found a few SO4-Ions. I tried
to refine this sulfurs and some of these seems to be not fully occupied, as the
negative difference density suggest. I tried to refine the occupancy of the
sulfate ions to get an idea how strong the different binding sites might be
occupied. All sulfate ions are in Chain C of my pdb. I tried to refine the
occupancy individually using refine.occupancy.individual SO4 but this lead to
different occupnacies for every atom for every atom and theix cant be the case
for sure. Then I tried and group occupancy with resname=SO4 but now every
sulfate ion has the same occupancy, which is indicated from my previous
refinements also not the case, because two ions have no negative difference
density. At the momentI can not figure out how I should combine the keywords
for the individual occupancy refinement of the different sulfate ions. In my
structure. Should I define for every ion a different chain or how I could
overcome this problem?
I would be very happy if anyone has a idea to sove this problem or tell me
what keyword I misunderstood in the documentation.
Best regards
Christian
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