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Hello,
I'm almost done refining a protein-DNA
complex at 3A, but when I apply TLS (Refmac+TLSanl to include the
ANISOU component) the B factors increase from 50-60 to 100-110 A2.
The crystal is a bit special since it has 80% of solvent and the
Wilson B-factor is 87 A2. When I compare my Bfactors with other
structures of similar resolution using Phenix Validation, my data is
clearly an outlier.
To perform the TLS refinement I have
generated .tlsin files for 2,4 and 6 groups with the TLSmd server and
used them in refmac jobs consisting of 20 cycles of TLS refinement+50
cycles of restrained refinement. This way the R-factor and R-free
values have drop 1-2% (before it was 22.3/24.1). The three different
options suffer from the same problem regarding high B-factors after
TLSanl. Am I doing something wrong during the TLS refinement? What
can I do to preserve the original Bfactors?
Thanks in advance,
Carles Palanca.
