Re: [ccp4bb] ANIS and SHELXL

Protein crystallography Programs for crystallography X-ray detectors
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CCP4bb <-- 2007 <-- March 2007 <-- 09 March 2007

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Subject: wine coolers for crystallization?
From: James Thompson Thompson {- dot -} James {- at -} MAYO {- dot -} EDU
Date: 2007-03-09

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Date: 2007-03-09

Subject: Re: ANIS and SHELXL
From: "Arti S {- dot -} Pandey" artis {- at -} CHEMISTRY {- dot -} MONTANA {- dot -} EDU
Date: 2007-03-09

Hey Sam,
Add the ISOR and CONN command for solvent to the .ins file for approximate
isotropic behaviour for waters.
Check out the pdf form of the manual, Pg 7-25. for an explanation of ISOR.
Arti

> Hi
> I am trying to refine my structure anisotropically by shelxl.
> When I use, "ANIS", all the atoms including water becomes anisotropic.
> (a) If I want to make only protein residues and ions (SO4 and Acetate) and
> not the waters, how should I declare ANIS in the .ins file.
> (b) If I modify or add any residues/ions, then in the next step how ANIS
> should be declared to make only modified residues/ions anisotropic after
> few
> cycle of isotropic refinement.
>
> Thanks for the suggestion/comments.
> Sam
>
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Arti S. Pandey
Graduate Student
Chemistry and Biochemistry
Montana State University
Bozeman,MT 59717

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CCP4bb <-- 2007 <-- March 2007 <-- 09 March 2007

Previous message:
Subject: wine coolers for crystallization?
From: James Thompson Thompson {- dot -} James {- at -} MAYO {- dot -} EDU
Date: 2007-03-09