They need to have the altloc identifiers set differently: one ion gets "A",
the other gets "B", which will prevent them from clashing in refinement.
It is probably a good idea to give them the same residue number if you
haven't already - I'm hoping this will result in the occupancy constraint
being handled automatically.
-Nat
On Wed, Jul 30, 2014 at 3:53 PM, Eric Girard
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.
-- **************************************************************** 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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