You can use SHELXPRO to generate ligand restraints, reading in the ligand
from the CSD or as a SHELX file (which if necessary can be generated from
a PDB file using SHELXPRO). You may have to add some extra restraints by
hand (e.g. FLAT, CHIV).
George
Prof. George M. Sheldrick FRS
Dept. Struct
U Sam wrote:
Hi
I would like to know following issue for a ligand.
A ligand of a long alkyl chain can have multiple conformation.
In coot in order to fit any protein residues into "difference Density", we can select a
specific "rotamer" conformation and refine.
For fitting ligand of above kind,
My following question relates to the fitting and refinemt of a ligand,
n-octyl-beta-D-glucopyranoside.
Sam
> Date: Fri, 22 Jun 2007 06:27:45 +
> From: [EMAIL PROTECTED]
> Subject: [ccp4bb] Ligand fitting in COOT and SHELX refinement
>
Hi
I would like to know following issue for a ligand.
A ligand of a long alkyl chain can have multiple conformation.
In coot in order to fit any protein residues into "difference Density", we can
select a specific "rotamer" conformation and refine.
For fitting ligand of above kind, how does it wor
