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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