Dear Carles,
it used to be the case (and probably still is) that you had to specify
BRESID false
when using tlsanl with a PDB file from refmac5. It seems that 'TLSOUT
ADDU' specified for refmac5 allows you to use tlsanl with its default
value 'true'.
The incorrect mixture might lead to an artifical increase or decrease of
Biso.
Best,
Tim
On 06/05/2014 05:51 PM, Carles Palanca i GarcĂa wrote:
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> Hello,
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> 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.
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> 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?
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> Thanks in advance,
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> Carles Palanca.
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--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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