Hey all,
I have a structure where two (identical) half molecules occupy one unit
cell but are shifted by half a unit cell translation. I would like to
refine them concurrently with global occupancy for each protein fixed to
1/2 initially (maybe relax that later). Is that possible in refmac and
how? How about phenix, CNS?
Thank you.
Andreas
Some more details for those interested in crystal pathologies. A
fraction of the unit cells making up the crystal are shifted by half a
unit cell translation in a statistic manner (peak in native Patterson at
0.5z). The structure was solved by MR with one molecule per au but
doesn't refine. There is good density for the MR solution, but the
solution shifted by 1/2 z fits the density nearly as well.
--
Andreas Förster, Research Associate
Paul Freemont & Xiaodong Zhang Labs
Department of Biochemistry, Imperial College London
