Re: [ccp4bb] New XDS question

- Protein crystallography

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: Friedel vs Bijvoet
From: Bram Schierbeek bram {- dot -} schierbeek {- at -} BRUKER-AXS {- dot -} NL
Date: 2008-06-30

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Subject: Re: Reducer and crystallization
From: Clemens Grimm Clemens {- dot -} Grimm {- at -} BIOZENTRUM {- dot -} UNI-WUERZBURG {- dot -} DE
Date: 2008-06-30

Subject: Re: New XDS question
From: Kay Diederichs Kay {- dot -} Diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-06-30

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: Kay.Diederichs@uni-konstanz.de Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz

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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Friedel vs Bijvoet
From: Bram Schierbeek bram {- dot -} schierbeek {- at -} BRUKER-AXS {- dot -} NL
Date: 2008-06-30

Next message:
Subject: Re: Reducer and crystallization
From: Clemens Grimm Clemens {- dot -} Grimm {- at -} BIOZENTRUM {- dot -} UNI-WUERZBURG {- dot -} DE
Date: 2008-06-30