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Hi Joe,<br>
<br>
I think all you need is summarized here:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/pipermail/phenixbb/2009-December/003070.html">http://www.phenix-online.org/pipermail/phenixbb/2009-December/003070.html</a><br>
<br>
Please let us know if you still have any questions.<br>
<br>
ReadySet creates a CIF file wich has nothing to do with the
occupancies, symmetry etc... It just defines the geometry of your
DTT. So, create a CIF file for DTT (if you really need it - I
thought it is standard thing and might be already in the library)
and run the refinement following the tips in the link above.<br>
<br>
Pavel.<br>
<br>
<br>
On 8/3/10 5:54 PM, Joseph Noel wrote:
<blockquote cite="mid:3D85729E-AFB7-46A7-8BC5-DD0851C86B00@salk.edu"
type="cite">Hi Phenix Users,
<div><br>
</div>
<div>I have found a beautifully ordered DTT molecule stretching
across a crystallographic two-fold and linking two symmetry
related cysteine side chains. Since part of this molecule sits
on across the two-fold (special position) I will specify the
occupancy as 0.5. I am hoping to get some information on how
easy (or how difficult) it is to specify this arrangement in
Phenix for refinement since it is covalent and sitting across a
crystallographic two-fold (and presumably stabilizing the
lattice). Will ReadySet build the appropriate CIF file if I
build the DTT into the density and give it a 0.5 occupancy?</div>
<div><br>
</div>
<div>Joe<br>
<div>
<span class="Apple-style-span" style="border-collapse:
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<div style="word-wrap: break-word;">___________________________________________________________</div>
<div style="word-wrap: break-word;">Joseph P. Noel, Ph.D.<br>
Investigator, Howard Hughes Medical Institute<br>
Professor, The Jack H. Skirball Center for Chemical
Biology and Proteomics<br>
The Salk Institute for Biological Studies<br>
10010 North Torrey Pines Road<br>
La Jolla, CA 92037 USA<br>
<br>
Phone: (858) 453-4100 extension 1442<br>
Cell: (858) 349-4700<br>
Fax: (858) 597-0855<br>
E-mail: <a moz-do-not-send="true"
href="mailto:noel@salk.edu">noel@salk.edu</a><br>
<br>
Web Site (Salk): <a moz-do-not-send="true"
href="http://www.salk.edu/faculty/faculty_details.php?id=37">http://www.salk.edu/faculty/faculty_details.php?id=37</a><br>
Web Site (HHMI): <a moz-do-not-send="true"
href="http://hhmi.org/research/investigators/noel.html">http://hhmi.org/research/investigators/noel.html</a><br>
___________________________________________________________<br>
</div>
</span></span>
</div>
<br>
</div>
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