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I experienced exactly the same problems. In my case the solution was to use the TLSMD-server http://skuld.bmsc.washington.edu/~tlsmd/index.html After continuing with files obtained from there all problems disappeared. I could never figure out why. Kaj Stenberg On Thu, 22 Jun 2006, Gina Clayton wrote: > I am having major problems with a TLS refinement. . .One of the things > that is happening is that the B factors are being assigned to 2.0 with > rfactor 80 and FOM 0.1 for some of my groups (CA or whole molecules) > during say cycle 7 of the refinement. So I tried less cycles (did not > work) or with just the whole molecule and CA only. Now the output is > some of the B factors are assigned values too low i.e 2 to 8 whilst > others seem reasonable. The latter I only got to work using a TLS > refined PDB in restrained refinement with a fixed TLS from the first TLS > I performed. When the TLS refinement goes bad the TLS matrix values leap > to very high numbers i.e. 220 or something. > > I am using refined structures (CNS refined). Has anyone ane ideas that > may get this running? For instance should I "jumble" my molecule up > again in a simulated anneal i.e. is it becuase my model is refined > already and I am over refining? Or is it becuase the model is too small > each monomer is about 15-18kDa? > > thanks for any guidance > > Gina >
