Re: [ccp4bb] ANIS and SHELXL

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

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Subject: ANIS and SHELXL
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-03-09

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From: Yong Tang liutang19 {- at -} GMAIL {- dot -} COM
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Subject: Re: ANIS and SHELXL
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-09

Look up ANIS in the INDEX of the SHELX MANUAL! The SHELXL syntax is very
flexible, maybe something like

ANIS N_1 > O4_123

(where the last sulfate is residue 123) is what you need. In the next
job, anisotropic atoms are recognised by their Uij parameters and so do
not need to be set again.

George

U Sam wrote:
> 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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CCP4bb navigation

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

Previous message:
Subject: ANIS and SHELXL
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-03-09

Next message:
Subject: Removal of bacterial Hsp70 contaminant from recombinant protein
From: Yong Tang liutang19 {- at -} GMAIL {- dot -} COM
Date: 2007-03-09