For the sake of completeness I also thought that the REFERENCE_DATA_SET
card in XDS does the same thing.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Fri, 17 Apr 2009, Nicholas K. Sauter wrote:
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
Voice: 510-486-5713
Fax: 510-486-5909
