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Re: [ccp4bb] Extraction of test set from CNS reflection file
 

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CCP4bb <-- 2007 <-- March 2007 <-- 01 March 2007
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Subject: Re: RMSD of pairs of atoms?
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01 		Next message:
Subject: MTZ to Shel-X?
From: I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2007-03-01


Subject: Re: Extraction of test set from CNS reflection file
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01
1) Convert the CNS protein alone reflection file to an mtz file with
FreeR flags labelled
2) Convert ligand data to myz file - easiest to use the IMPORT scaled
data tool in Data Processing module if you have a *.sca file.

Say you want to import FreeR flag from another mtz file (the
protein-alone one)

Then you will get the protein-alone FreeR flags plus an extended set for
the new data

Then convert the new ligand mytz back to CNS format
Eleanor



Florian Brückner wrote:
> Dear colleagues,
>
> I have a dataset form a protein-ligand complex. I want to use the same
> Rfree test set for refinement as used for the protein alone. How can I
> extract the test set from the CNS reflection file of the protein-alone
> dataset (created with make_cv) to use it with the protein-ligand data.
> I tried CNS program "merge" but obviouly reflections which are missing
> in the protein-alone reflection file (because they were rejected
> during scaling) are also eliminated in the merged output file. This
> way I am loosing some of the data. Does anyone have a better idea?
>
> Thanks,
>
> Florian.
>

CCP4bb navigation

CCP4bb <-- 2007 <-- March 2007 <-- 01 March 2007
Previous message:
Subject: Re: RMSD of pairs of atoms?
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01 		Next message:
Subject: MTZ to Shel-X?
From: I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2007-03-01


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