Hi Joe,

I think all you need is summarized here:

http://www.phenix-online.org/pipermail/phenixbb/2009-December/003070.html

Please let us know if you still have any questions.

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.

Pavel.

On 8/3/10 5:54 PM, Joseph Noel wrote:

Hi Phenix Users,

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?

Joe

___________________________________________________________

Joseph P. Noel, Ph.D.
Investigator, Howard Hughes Medical Institute
Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics
The Salk Institute for Biological Studies
10010 North Torrey Pines Road
La Jolla, CA 92037 USA

Phone: (858) 453-4100 extension 1442
Cell: (858) 349-4700
Fax: (858) 597-0855
E-mail: [email protected]

Web Site (Salk): http://www.salk.edu/faculty/faculty_details.php?id=37
Web Site (HHMI): http://hhmi.org/research/investigators/noel.html
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