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Hi CCP4ers
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
