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Re: [ccp4bb] Refinement in half occupancy
 

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CCP4bb <-- 2008 <-- June 2008 <-- 10 June 2008
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Subject: Position Available
From: Doug Bailey baileyd {- at -} NCIFCRF {- dot -} GOV
Date: 2008-06-10 		Next message:
Subject: Refinement in half occupancy
From: Matthew Chu linghonmatthew {- at -} GMAIL {- dot -} COM
Date: 2008-06-10


Subject: Re: Refinement in half occupancy
From: Nian Huang huangnian {- at -} GMAIL {- dot -} COM
Date: 2008-06-10
It should be straight forward. A good example you can use is to make
an alternate conformation of a residue in coot. Then you can follow
the generated pdb to modify your ligand. Are you sure refmac won't
run? What is the error message from refmac?

Nian Huang, Ph.D.
Dept. of Biochemistry
UT Southwestern Medical Center

On Mon, Jun 9, 2008 at 5:21 PM, Matthew Chu wrote:
> Dear All,
>
> Can anyone teach me how to refine a ligand in a protein structure with half
> occupancy in refmac?
> I have tried to combine the coordinates of the two different conformations
> of that particular ligand in one pdb, after modeling in Coot individually,
> and then changed the occupancy to 0.5 for each of the conformation. However,
> I couldn't manage to refine this pdb in Refmac.
> Thanks in advance!
>
> Best regards,
> Matt
>
>
> ----------------------------------------------------------------------------
> Matthew LH Chu
> PhD Student
> School of Pharmacy and Pharmaceutical Sciences
> University of Manchester
> ----------------------------------------------------------------------------
>
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