Have you tried adding an altloc to the pdb (I believe it's column 18 in the pdb file format)? If you make one conformer A and the other B then phenix will know that they don't occupy the same space at the same time and keep the atoms in their relative locations.<br>
<br>I hope this helps,<br>Katherine<br><br><div class="gmail_quote">On Mon, Jan 28, 2013 at 6:54 AM, Damian Niegowski <span dir="ltr"><<a href="mailto:Damian.Niegowski@ki.se" target="_blank">Damian.Niegowski@ki.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all,<br>
<br>
I�m trying to refine a dataset which seems to have two different ligands with partial occupancy in the same active site. How do you refine this? When I put<br>
them over each other with say 50/50 occupancy Phenix either moves the ligands apart or mashes the two molecules into one strange composite<br>
ligand. In Refmac this works without any special settings, it accepts the occupancy distribution between the ligands. Any ideas?<br>
<br>
Regards,<br>
<br>
Damian<br>
<br>
<br>
Damian Niegowski Ph.D.<br>
Institute of Medical Biochemistry and Biophysics<br>
Karolinska Institutet<br>
Scheeles v�g 2<br>
171 77 STOCKHOLM<br>
e-mail: <a href="mailto:damian.niegowski@ki.se">damian.niegowski@ki.se</a><br>
phone: 0046 8 524 876 33<br>
fax: 0046 8 736 04 39<br>
<br>
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</blockquote></div><br>