[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 Girard

Extremophiles and Large Macromolecular Assemblies (ELMA) group

Institut de Biologie Structurale
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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