Re: [ccp4bb] multiple XNAME scala? and changing DNAMEs

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

Previous message:
Subject: Re: Alternate Conformation in CNS
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2008-07-29

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From: vukica srajer v-srajer {- at -} UCHICAGO {- dot -} EDU
Date: 2008-07-30

Subject: Re: multiple XNAME scala? and changing DNAMEs
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2008-07-30

The easiest way to combine multiple crystals and renaming datasets for
Scala is to use Pointless, available from the CCP4 prerelease site.
You can't use CAD on unmerged files: the older programs Rebatch &
Sortmtz can also be used

Note the if you are merging multiple crystals, you are essentially
creating a composite "crystal" so all parts to be merged must have the
same XNAME & DNAME

Phil

On 29 Jul 2008, at 20:56, hari jayaram wrote:

> Sorry for that incomplete last post
>
> Thanks to everyone who wrote in with advice on scaling multi-crystal
> spacegroup P1 datasets together to increase redundancy for MAD/SAD/
> SAS phasing.
>
> I have three questions about scaling and merging multi crystal
> datasets in scala
>
> In our case we have the following
> 1) Crystal 1 - XNAME - C1 - DNAME peak1
> DNAME inf1
> 2)Crystal 2 - XNAME- C2 DNAME peak1
>
> The two crystals have cell dimensions within 1-2 % and I have cadded
> the output from mosflm for each of the crystals into one giant mtz
> file. No two batch numbers are the same .When we run scala the Job
> fails and We get errors like "Insufficient Data to determine
> parameters" erros - Too few reflections
>
> Of course scala on each crystal separately works great and gives us
> reasonable correlation coefficients ( 0.2 to 0.3 for Correlations
> within half dataset for peak and inflection to 3.2 A. The overall
> redundancy is around 6-8. Rpim around 0.05 )
>
> My question is can scala scale mutli-crystal datasets as I am
> attempting to do.
>
>
> 2) My second unrelated question is how can I DRENAME using cad on
> unmerged data. If I have run mosflm and then want to change the
> DNAME of a dataset , CAD says it can DRENAME a dataset , but at the
> same time CAD has a problem with unmerged mtz files. How can I edit
> the DNAME, XNAME, PNAME etc on an mtzfile output from mosflm
>
> Your help is greatly appreciated.
>
> Hari Jayaram
>
>

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

Previous message:
Subject: Re: Alternate Conformation in CNS
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2008-07-29