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Hi Carsten,<br>
<br>
ok, great ! Yes, ligands will be treated the same way as everything
else in this case.<br>
<br>
Please let me know if you have any questions or problems with this and
I will be happy to help.<br>
<br>
All the best!<br>
Pavel.<br>
<br>
<br>
On 12/3/09 11:27 AM, Schubert, Carsten [PRDUS] wrote:
<blockquote
cite="mid:204D6E1BD9ACEA40B3F76FE9C125528F03CFB208@JNJUSSHGMS01.na.jnj.com"
type="cite">
<pre wrap="">Pavel,
1EJG is an interesting case and pretty much reflects what I am thinking of. Instead of known aminoacids I am more thinking in the line of ligands but same idea. Glad to see that phenix can handle this case.
Cheers,
Carsten
</pre>
<blockquote type="cite">
<pre wrap="">-----Original Message-----
From: <a class="moz-txt-link-abbreviated" href="mailto:phenixbb-bounces@phenix-online.org">phenixbb-bounces@phenix-online.org</a> [<a class="moz-txt-link-freetext" href="mailto:phenixbb">mailto:phenixbb</a>-
<a class="moz-txt-link-abbreviated" href="mailto:bounces@phenix-online.org">bounces@phenix-online.org</a>] On Behalf Of Pavel Afonine
Sent: Thursday, December 03, 2009 8:57 AM
To: PHENIX user mailing list
Subject: Re: [phenixbb] (no subject)
Hi Carsten,
</pre>
<blockquote type="cite">
<pre wrap="">is this concept expandable to refining two or more ligands with
different resnames and atomnames on top of each other in the same
physical location using altlocs?
</pre>
</blockquote>
<pre wrap="">yes. An example in PDB is: <a class="moz-txt-link-freetext" href="http://www.rcsb.org/pdb/files/1EJG.pdb">http://www.rcsb.org/pdb/files/1EJG.pdb</a>
where residues #22 will be treated ok in phenix.refine automatically.
</pre>
<blockquote type="cite">
<pre wrap="">I vaguely recall that phenix supports
this approach but have not tested it out myself yet.
</pre>
</blockquote>
<pre wrap="">I implemented this more than a year ago right after Ralf made it
possible to get occupancy groupings as part of PDB interpretation.
</pre>
<blockquote type="cite">
<pre wrap="">Hypothetical case in point: 3 Ligands with resnames LG1, LG2 and LG3,
differing atomnames, all chain C and resi 1, altlocs from A to C. Is
something like this supported? What kind of requirements would I need
</pre>
</blockquote>
<pre wrap="">in
</pre>
<blockquote type="cite">
<pre wrap="">order to do this?
</pre>
</blockquote>
<pre wrap="">I'm not sure I understood this after spending 2 seconds looking at it,
but if you send me an example PDB file and tell what is supposed to be
coupled with what, then I will send you an example. (I'm leaving for
Zürich right now and hopefully will be able to reply tonight).
Pavel.
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</blockquote>
<pre wrap=""><!---->
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