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<DIV><FONT face=Arial size=2>How can I give occupancy 0.5 to my ligands and
avoid occupancy refinement? Because the refinement gave me some atoms with
occupancy 0.0 and adjacent atoms with occupancy 1.0 in the same ligand.
</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=PAfonine@lbl.gov href="mailto:PAfonine@lbl.gov">Pavel Afonine</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=rwgk@cci.lbl.gov
href="mailto:rwgk@cci.lbl.gov">Ralf W. Grosse-Kunstleve</A> ; <A
title=phenixbb@phenix-online.org
href="mailto:phenixbb@phenix-online.org">PHENIX user mailing list</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Tuesday, November 04, 2008 12:15
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [phenixbb] refine
occupancies for MET/MSE double conformations</DIV>
<DIV><BR></DIV>Ralf,<BR><BR>it's not that uncommon. See for example:<BR><A
class=moz-txt-link-freetext
href="http://www.rcsb.org/pdb/files/1ejg.pdb">http://www.rcsb.org/pdb/files/1ejg.pdb</A><BR><BR>Also,
you may want to couple partially occupied residue's side chain with partially
occupied water. <BR><BR>Pavel.<BR><BR><BR>On 11/4/2008 9:36 AM, Ralf W.
Grosse-Kunstleve wrote:
<BLOCKQUOTE cite=mid:200811041736.mA4Ha88v018031@cci.lbl.gov type="cite"><PRE wrap="">Hi Tassos,
</PRE>
<BLOCKQUOTE type="cite"><PRE wrap="">However, I want to refine my MET residues in double conformations, one
as MET (AMET) and the other one as MSE (BMSE) with each 0.5 occupancy
to start with.
</PRE></BLOCKQUOTE><PRE wrap=""><!---->
In addition to what Pavel wrote: I just tried out the AMET BMSE mix
without giving any manual atom selections, and it works fine for me.
(P.S.: I'm thrilled to see this use of the
multiple-conformers-with-mixed-residue-names feature,
since it was a lot of work.)
Ralf
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