Re: [ccp4bb] Ligand fitting in COOT and SHELX refinement

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

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Subject: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22

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From: mesters mesters {- at -} BIOCHEM {- dot -} UNI-LUEBECK {- dot -} DE
Date: 2007-06-22

Subject: Re: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22

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 +0000
> From: us_x@HOTMAIL.COM
> 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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CCP4bb navigation

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

Previous message:
Subject: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22

Next message:
Subject: Re: mac pro configuration for crystallographic computing
From: mesters mesters {- at -} BIOCHEM {- dot -} UNI-LUEBECK {- dot -} DE
Date: 2007-06-22