Re: [ccp4bb] New XDS question

[Kay Diederichs]

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?

HTH,

Kay
--
Kay Diederichs                http://strucbio.biologie.uni-konstanz.de
email: [EMAIL PROTECTED]    Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz

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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.)

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