Re: [ccp4bb] ccp4 pdb format

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Subject: Re: ccp4 pdb format
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

CCP4 is a collaboration between many and varied authors, so the exact
answer depends on which bit of the ccp4 interface you are talking about!

Generally, most CCP4 programs will work with "standard" PDB files. The
spacegroup on the CRYST1 line is only needed if a program can't get the
symmetry information from elsewhere, such as MTZ file or program
keywords (for example, though not a heavy atom example, our distributed
example toxd.pdb doesn't have it).

Some CCP4 programs use the "HA" format for heavy atom input, see:
http://www.ccp4.ac.uk/dist/ccp4i/help/modules/exptphase.html#solution_files

HTH
Martyn

On Tue, 2007-03-20 at 15:06 +0800, 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!

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

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

Next message:
Subject: OS X Scala SCALES file weirdness
From: "Winter, G (Graeme)" g {- dot -} winter {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-03-20