Re: [ccp4bb] high tempterature factor refinement problem
On Friday 17 October 2008, Carl Soja wrote: > Hi All, > > I just refined a structure at 2.95A and getting a good R-work and > R-free(0.236 and 0.274). When I checked the PDB, I found many residues have > high temperature factor over 100. How can I use Phenix or CNS fix those high > temperature factor for further refinment? By "fix", do you mean "correct" or do you mean "not refine"? The high average value is quite possibly correct already, but it is true that you should probably not be refining individual B factors at that resolution. -- Ethan A Merritt Biomolecular Structure Center University of Washington, Seattle 98195-7742
Re: [ccp4bb] high tempterature factor refinement problem
Hi Jason I don't know what is your refinement protocol, but I said that at this resolution you can try to refine only two B factors per each aminoacid : one for the main chain and one for the side chain. There is an option to do that in CNS_SOLVE. You can find very nice examples in the CNS_SOLVE tutorial pages. Hope it helps. Cheers and good luck ! Francisco > Hi All, > > I just refined a structure at 2.95A and getting a good R-work and > R-free(0.236 and 0.274). When I checked the PDB, I found many residues > have > high temperature factor over 100. How can I use Phenix or CNS fix those > high > temperature factor for further refinment? > > Any suggestions are welcome. Thank you > Jason > -- - Francisco J. Enguita, Ph.D. Host-pathogen Interactions Group Macromolecular Crystallography Laboratory ITQB EAN, Av. da República 2781-901 Oeiras Portugal Phone : +351-21-4469663 Fax : +351-21-4433644 E-mail : [EMAIL PROTECTED] -
