My following question relates to the fitting and refinemt of a ligand, 
n-octyl-beta-D-glucopyranoside.

Sam
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> Date: Fri, 22 Jun 2007 06:27:45 +0000
> From: [EMAIL PROTECTED]
> Subject: [ccp4bb] Ligand fitting in COOT and SHELX refinement
> To: CCP4BB@JISCMAIL.AC.UK
> 
> 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 work out.
> Taking the PDB with ligand when we go to refine in SHELX, how restraints like 
> (DFIX, DANG etc) are mentioned for such kind of ligand which can have 
> multiple conformation (particularly for the long alkyl chain) and during 
> refinement values can deviate a lot from a particular value taken from the 
> literature. 
> I appreciate suggestion and comments.
> Many Thanks
> Sam
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