[ccp4bb] ANIS and SHELXL

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

Previous message:
Subject: digests
From: Charles Ballard C {- dot -} C {- dot -} Ballard {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-03-09

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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

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

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

Previous message:
Subject: digests
From: Charles Ballard C {- dot -} C {- dot -} Ballard {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-03-09

Next message:
Subject: Re: ANIS and SHELXL
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-09