Re: [ccp4bb] anisotropic displacement parameter matrix shelxl

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

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Subject: Re: how to convert matrix to angle
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-07-08

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From: Victor Lamzin victor {- at -} EMBL-HAMBURG {- dot -} DE
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Subject: Re: anisotropic displacement parameter matrix shelxl
From: Ethan A Merritt merritt {- at -} U {- dot -} WASHINGTON {- dot -} EDU
Date: 2007-07-08

On Sunday 08 July 2007 12:06, artis@chemistry.montana.edu wrote:
>
> I am trying to understand how the anisotropic displacement parameters
> output by shelxl in the form U11 U22 U33 U23 U13 U12 relate with the
> displacement in the x, y and z directions of say an ellipsoid in ORTEP.

> I used the reference
> R. W. Grosse-Kunstleve* and P. D. Adams
> J. Appl. Cryst. (2002). 35, 477±480

The definitive reference, and quite readable, is
K.N. Trueblood et al (1996).
"Atomic Displacement Parameter Nomenclature, report of a subcommittee on
atomic displacement parameter nomenclature".
Acta Crystallographica A52, 770-781.

Additional references cited at
http://skuld.bmsc.washington.edu/parvati/parvati_refs.html

--
Ethan A Merritt
Biomolecular Structure Center
University of Washington, Seattle 98195-7742

CCP4bb navigation

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

Previous message:
Subject: Re: how to convert matrix to angle
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-07-08

Next message:
Subject: Crystallographic Course at the EMBL Hamburg
From: Victor Lamzin victor {- at -} EMBL-HAMBURG {- dot -} DE
Date: 2007-07-09