Simon Kolstoe schrieb:
> Hi,
>
> I am trying to process data with the new XDS version (June 2nd) however
> the new space group determination sub-routine is picking the wrong space
> group. Can I simply run CORRECT after the INTEGRATE step as in the old
> version putting in the space group I want?
yes.
> If so is there no longer need for REIDX as I note the parameters are not in IDXREF.LP anymore?
yes - XDS will figure out the REIDX= for you.
>
> Alternatively, if the data has been integrated in the wrong space-group,
> do I need to reintegrate in P1 and if so how do I stop the new sub-routine?
If the data has been integrated in a Laue group that is too low symmetry
(like P1, when the crystal is really P2), there is no problem. (that
said, in difficult cases there is a slight advantage in using the
correct Laue group in INTEGRATE)
If the data was integrated in a Laue group of too high symmetry (like P2
when the crystal is really P1), then you should re-integrate it.
(because then, in the example, you forced alpha and gamma to be 90° when
they really shouldn't.)
HTH,
Kay
--
Kay Diederichs http://strucbio.biologie.uni-konstanz.de
email: [log in to unmask] Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz
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