Re: [ccp4bb] Protein PDB in Crystal Environment

- Protein crystallography

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

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Subject: Re: Protein PDB in Crystal Environment
From: Christopher Colbert Christopher {- dot -} Colbert {- at -} UTSOUTHWESTERN {- dot -} EDU
Date: 2007-03-08

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Subject: Re: Protein PDB in Crystal Environment
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-08

Well - you kind of need to be selective I find.
Here is a totally unautomated procedure!

I run DISTANG (DIST INTER RADI CA 3) or NCONT to find all the sym ops
which give contacts between molecules,
then use PDBSET to generate those sym ops I like
pdbset xyzin 1.pdb xyzout Si.pdb
symgen 2-x,y-1/2,-z
CHAIN A B or C or D

Then merge them - I guess it is very unautomatic but at least I get to
chosse which sym op I like..

Eleanor

Manfred S. Weiss wrote:
> Hi all,
>
> before I start with some scripting myself, does anybody have a
> utility, which takes a PDB and the cell and space group information
> and then writes out the original PDB together with all molecules
> contacting the first one in the crystal?
>
> Thanks,
>
> Manfred.
>
> ********************************************************************
> * *
> * Dr. Manfred S. Weiss *
> * *
> * Team Leader *
> * *
> * EMBL Hamburg Outstation Fon: +49-40-89902-170 *
> * c/o DESY, Notkestr. 85 Fax: +49-40-89902-149 *
> * D-22603 Hamburg Email: msweiss@embl-hamburg.de *
> * GERMANY Web: www.embl-hamburg.de/~msweiss/ *
> * *
> ********************************************************************
>
>
>

CCP4bb navigation

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

Previous message:
Subject: Re: Protein PDB in Crystal Environment
From: Christopher Colbert Christopher {- dot -} Colbert {- at -} UTSOUTHWESTERN {- dot -} EDU
Date: 2007-03-08

Next message:
Subject: European Sales & Marketing Executive
From: Tony Savill tony {- at -} MOLECULARDIMENSIONS {- dot -} COM
Date: 2007-03-08