For sure you could do it by these softwares with occ. set to 1/2 (and
in case some restrictions need to be released),
if what you mentioned were the TRUTH.
But before doing this, you may want to check the possibilities of 1)
misindexing and 2) twinning.
MR solution with 1/2 z translation fit as well does not have to mean a
new solution nor imply that crystal pathology!
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
Lijun Liu, PhD
Institute of Molecular Biology
HHMI & Department of Physics
University of Oregon
Eugene, OR 97403
541-346-5176
