<div dir="ltr">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.<div>
<br></div><div>-Nat</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jul 30, 2014 at 3:53 PM, Eric Girard <span dir="ltr"><<a href="mailto:eric.girard@ibs.fr" target="_blank">eric.girard@ibs.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear phenixbb members,<br>
<br>
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).<br>
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.<br>
<br>
Thanks for your help.<br>
<br>
Eric.<br>
<br>
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