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
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