Re: [ccp4bb] ccp4 pdb format

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CCP4bb <-- 2007 <-- March 2007 <-- 20 March 2007

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From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-20

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Subject: Re: ccp4 pdb format
From: Martyn Winn m {- dot -} d {- dot -} winn {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-03-20

Subject: Re: ccp4 pdb format
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-20

yang li wrote:
> Hi:
> Now I need to input a heavy atom pdb file in the ccp4 interface, does
> ccp4 has a special format for all the programs in the package? I used
> heavy atom file from shelxd but it seemed not right. where can I get a
> model of such pdb file? Thanks!
>
>
SHELX has its own interpretation of the PDB format
If you run
pdbset xyzin shelxl.pdb xyzoutout shelxl-a.pdb
CHAIN A
end

some things get corrected and you get a CHAIN ID added
But you will need to add your spacegroup to the CRYST1 line by hand I
think..
Eleanor

CCP4bb navigation

CCP4bb <-- 2007 <-- March 2007 <-- 20 March 2007

Previous message:
Subject: Re: Sketcher and stereochemistry
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-20

Next message:
Subject: Re: ccp4 pdb format
From: Martyn Winn m {- dot -} d {- dot -} winn {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-03-20