Re: [ccp4bb] creating new ligand cif file

- Protein crystallography

Main steps:

- Protein purification
- Crystallisation

Special:

- Programs for crystallography
- X-ray detectors

Basic tutorials:

   - Chemistry
   - Protein
   - Peptide
   - Amino Acids

Xtal community:

- CCP4BB

CCP4bb navigation

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

Previous message:
Subject: Re: creating new ligand cif file
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2010-06-21

Next message:
Subject: Re: creating new ligand cif file
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2010-06-21

Subject: Re: creating new ligand cif file
From: "Bernhard C {- dot -} Lohkamp" bernhard {- at -} CHEM {- dot -} GLA {- dot -} AC {- dot -} UK
Date: 2010-06-21

Wasnt there recently a similar discussion(?):

http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg16099.html

Maybe try JLigand (www.ysbl.york.ac.uk/mxstat/)

B

> Hi all,
>
> I need to create a cif file for a new ligand that does not exist in
> the pdb, so far. Normally refmac created such a cif file when I merged
> the ligand to the structure, but this time it stops with a "fatal
> error". I think the alternatives are "sketcher" and the prodrg server.
> Can anybody tell me if I have to define the geometric restraints by
> myself, or is it possible to take just the output files and put them
> into refmac.? And if I have to define the geometric restraints, how to
> do this?
>
> Thanks,
>
> Paul

CCP4bb navigation

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

Previous message:
Subject: Re: creating new ligand cif file
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2010-06-21

Next message:
Subject: Re: creating new ligand cif file
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2010-06-21