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Hi Clara,
Maybe this figure is helpfull:
http://cci.lbl.gov/~phzwart/p3andup.png
It shows the relation between point groups from P3 to P622.
Each arrow represents 1 single symmetry operation (see
http://cci.lbl.gov/~phzwart/p3andup.txt for details).
No change of basis (reindexing) operators are needed.
If you have a dataset in "P 31 2 1" it might well be "P 32 2 1", you
will only know after solving the structure
(the famous hand issue).
A dataset in "P 31 1 2" is however not equivalent to "P 31 2 1".
I guess you can read in your scalepack file in scalepack and do the
merging.
Phenix has routines for this as well, contact me if you need any help
with that.
Going through hoops to get the original x files might however be
worthwhile, as data reduction is with the orignal
data is expected to produce better data than doing via (partially)
reduced data allready. Might be wrong though.
HTH
Peter
ckielkop wrote:
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Apologies for these slightly off-topic questions about changing space
groups, particularly in Scalepack-
1) We have a '.sca' file processed in p3, and would like to change the space
group to p3121 or p3221. We don't have the '.x' files. Is it acceptable to
just read in the .sca file and change the symmetry in scalepack? If so,
since these are isomorphous, higher symmetry space groups, is no reindexing
matrix needed?
2) Can a dataset processed in p3121 be used in P3221 without reindexing?
I think the answers to these questions are 'yes', but wanted to double check
with the experts.
Thank you very much for your help,
Clara
