In many cases just reindexing the unmerged file is OK (use Pointless)
However, if you processed it in Mosflm say in P422 you have imposed
the cell restraints a=b, alpha=beta=gamma=90, which may not be correct
and may have led to a poorer integration, so it may be better to re-
integrate
Phil
On 26 Jun 2009, at 17:09, Francis E Reyes wrote:
Say you have a case where the data is processed to a higher space
group. This is done in mosflm ( by selecting '10 P4' for example
after the auto indexing step), outputs an 'unmerged'.mtz which you
subsequently merge/scale with scala (say to P41 21 2). However, you
find that you might have a pseudosymmetry issue and want to
reprocess the data as P1.
What is the proper way to do this?
[1] Reindex the unmerged.mtz to P1 keeping the same unit cell
parameters and then remerge in scala.
[2] Redo the mosflm step and reintegrate using mosflm's suggested
parameters (which of course are subtlely different from the higher
space group).
Sorry for what seems to be an obvious question/answer.
Thanks
FR
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
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