<DIV>Hi Cathy,</DIV>
<DIV> </DIV>
<DIV> 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.</DIV>
<DIV> </DIV>
<DIV> Cheers,</DIV>
<DIV> </DIV>
<DIV> Boaz<BR><BR>----- Original Message -----<BR>From: Cathy Lawson <cathy.lawson@rutgers.edu><BR>Date: Wednesday, September 5, 2007 5:32<BR>Subject: Re: [phenixbb] selective nonbonded restraint removal<BR>To: phenixbb@phenix-online.org<BR><BR>> Hi Ralf,<BR>> <BR>> That is disappointing. Lovely maps produced after a <BR>> few <BR>> phenix.refine runs<BR>> for a 1.6 A structure revealed an unexpected tris ligand (TAM) <BR>> with <BR>> occupancy ~0.5.<BR>> The density suggests that when tris is not there,<BR>> a side chain moves very close to that position, thus my question.<BR>> <BR>> In other regards phenix seems a great step forward in <BR>> automating <BR>> refinement, and<BR>> I look forward to new developments.<BR>> <BR>> best wishes,<BR>> Cathy<BR>> <BR>> <BR>> > Hi Cathy,<BR>> ><BR>> > > Is it possible to turn off nonbonded restraints for particular<BR>> > > residues/monomers, or for atoms with occupancy less than 1.0?<BR>> ><BR>> > Nope, sorry. It is on the (long) to-do list.<BR>> > BTW: each time someone asks the priority goes up.<BR>> ><BR>> > Ralf<BR>> <BR>> </DIV><BR><BR>Boaz Shaanan, Ph.D.
<br>Dept. of Life Sciences
<br>Ben-Gurion University of the Negev
<br>Beer-Sheva 84105
<br>Israel
<br>Phone: 972-8-647-2220 ; Fax: 646-1710
<br>Skype: boaz.shaanan</BR></BR>