James,
If you still have the raw images on line, you can use a new feature in
LABELIT to take care of matching the 2nd dataset indexing solution
against the isomorphous atomic model from data set 1, and then
re-integrate.
Usage:
labelit.index <data set 2 first image> <data set 2 90-degree image>
<compatibility_file=structure1.pdb>
The process requires ipmosflm to be in your executable path.
Full details are at http://cci.lbl.gov/labelit
Nick Sauter
James Stroud wrote:
Hello All,
I have two crystals (that I'll call "data set 1" and "data set 2")
that seem to be isomorphic, but y and z are transposed between the
two data sets. Reindexing data set 2 with the operators
h => -h
k => l
l => k
makes the axes match data set 1, but running MR with the previous
data set 2 solution on the newly reindexed data set 2 yields a
solution rotated 180 about z with respect to the data set 1 solution.
What is the operation to reindex such that real space is rotated 180
about z? These are in P212121.
James
--
Nicholas K. Sauter, Ph.D.
Lawrence Berkeley National Laboratory
1 Cyclotron Road
Berkeley, CA 94720
nksau...@lbl.gov
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