[phenixbb] Two ions at same position

Eric Girard eric.girard at ibs.fr
Wed Jul 30 12:54:31 PDT 2014


Dear phenixbb members,

I am refining a structure that contains Ca2+ atoms. The structure was 
determined in presence of lanthanide ions. Thus, the resulting density 
clearly indicates that a part of each Ca2+ sites is substituted with 
Eu3+ (let's say 75% Ca2+ and 25% Eu3+ per sites).
How can I deal with such situation? Indeed phenix.refine complains when 
I try to put a Ca2+ ion and a Eu3+ one with the same coordinates (and 
with the occupancies mentionned above) and stop.

Thanks for your help.

Eric.

-- 
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Eric Girard

Extremophiles and Large Macromolecular Assemblies (ELMA) group

Institut de Biologie Structurale
UMR 5075 CEA-CNRS-UJF-PSB
71 avenue des Martyrs
CS 10090
38044 Grenoble Cedex 9

Phone: 	+33 (0)4 57 42 86 45
Fax: +33 (0)4 76 50 18 90
Web site: http://www.ibs.fr/

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