Re: [ccp4bb] XDS and overlaps -cumulative intensity distributions, E-test

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

Previous message:
Subject: Re: XDS and overlaps -cumulative intensity distributions, E-test
From: Clemens Vonrhein vonrhein {- at -} GLOBALPHASING {- dot -} COM
Date: 2008-02-22

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Subject: Re: XDS and overlaps -cumulative intensity distributions, E-test
From: Kay Diederichs kay {- dot -} diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-02-22

Subject: Re: XDS and overlaps -cumulative intensity distributions, E-test
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-02-22

On Fri, 22 Feb 2008, Ulrich Baumann wrote:

> Or use pointless on the INTEGRATE.HKL file (not XDS_ASCII.HKL) and then SCALA
> -- we had one SAD case where this aided structure solution significantly,
> just beware that the unit cell is not postrefined by the CORRECT step then.

I usually iterate the INTEGRATE and CORRECT steps until the values in
GXPARM.XDS converge. I couple of cycle are usually sufficient. With the
JOB-card set to "INTEGRATE CORRECT", this is easily done with a few shell
commands, e.g. to run 5 cycles:

for i in $(seq 5) ; do
mv GXPARM.XDS XPARM.XDS
xds_par
done

once you have gone through the whole process once. This would provide you
with postrefined cell parameters.

Tim

--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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CCP4bb navigation

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

Previous message:
Subject: Re: XDS and overlaps -cumulative intensity distributions, E-test
From: Clemens Vonrhein vonrhein {- at -} GLOBALPHASING {- dot -} COM
Date: 2008-02-22

Next message:
Subject: Re: XDS and overlaps -cumulative intensity distributions, E-test
From: Kay Diederichs kay {- dot -} diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-02-22