Hi Cathy,
You may have tried this already but if not, at this resolution and for the particular problem you mention (ligand and side chain competing for the same site) I highly recommend Shelxl. It deals with such problems like a charm.
Cheers,
Boaz
----- Original Message -----
From: Cathy Lawson
Hi Ralf,
That is disappointing. Lovely maps produced after a few phenix.refine runs for a 1.6 A structure revealed an unexpected tris ligand (TAM) with occupancy ~0.5. The density suggests that when tris is not there, a side chain moves very close to that position, thus my question.
In other regards phenix seems a great step forward in automating refinement, and I look forward to new developments.
best wishes, Cathy
Hi Cathy,
Is it possible to turn off nonbonded restraints for particular residues/monomers, or for atoms with occupancy less than 1.0?
Nope, sorry. It is on the (long) to-do list. BTW: each time someone asks the priority goes up.
Ralf
Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan