[ccp4bb] Multiple conformation of ligand, shelx, refmac5, CNS

- Protein crystallography

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

Previous message:
Subject: Re: how to convert matrix to angle
From: Jiamu Du jiamudu {- at -} GMAIL {- dot -} COM
Date: 2007-07-07

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Subject: Re: how to convert matrix to angle
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-07-07

Subject: Multiple conformation of ligand, shelx, refmac5, CNS
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-07-07

Hi I am refining a structure of protein, 2 molecules in the asymmetric unit. I like to know whether it is possible to crystallize two different conformations of a molecule in the same crystal.When I am trying to fit n-octyl-beta-D-glucopyranoside into the density, I see sugar part of the ligand takesBOAT conformation in A molecule of asymmetric unit (A.U.) and CHAIR conformation in B molecule.Is it normal, because I thought only one conformation of a molecule is favoured in the crystallization?When I refine in Shelx, should I use two sets of description of DFIX and DANG restraints for two different molecules of A.U. ? If refinement is done by refmac5 or CNS, how does it distinguish two different conformation between boat and chair form of sugar ?I appreciate any suggestions, comments.Sam
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CCP4bb navigation

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

Previous message:
Subject: Re: how to convert matrix to angle
From: Jiamu Du jiamudu {- at -} GMAIL {- dot -} COM
Date: 2007-07-07

Next message:
Subject: Re: how to convert matrix to angle
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-07-07