On Tuesday 03 March 2009, Nalam, Madhavi wrote: > Hello: > I am trying to refine a structure at 3 A resolution using TLS refinement. > After 8-10 cycles of TLS refinement, R-free and R-factor converges. But > R-free starts going up again from the first round of restrained refinement. > My question now is can I stop just after TLS refinement without doing any > restrained refinement?
In the "Refinement Parameters" panel of the ccp4i interface to refmac5, select 'refine _overall_ temperature factors' rather than 'refine _isotropic_ temperature factors'. > If so, the PDB file contains ANISOU cards for the atoms. Does this mean > anisotropic refinement is performed on the atoms which should not be the case > for a 3 A structure? No. The ANISOU records contain the Uij approximation to the result of applying your TLS model to each atom. > Thanks in advance, > Regards, > Madhavi > > > ________________________________ > > From: CCP4 bulletin board on behalf of Edward A. Berry > Sent: Tue 3/3/2009 5:39 PM > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] shape complementarity calculations - oops! > > > > Oganesyan, Vaheh wrote: > > > Among non-runnable programs in CCP4 there is the sc program that indeed > > does not run. > > > > Sorry, I didn't see the rest of your post. > I had sc running and producing meaningful results back in 2006-2007, > I can check which version etc. > > Ed > > > > -- Ethan A Merritt Biomolecular Structure Center University of Washington, Seattle 98195-7742
