I must also credit Robbie with the easiest (most elegant?) solution to
my question.
You run 0 cycles of refmac with the mixed B factor model.
Thanks all for your inputs.
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallog
to study patterns in B-factors.
Cheers,
Robbie
> -Original Message-
> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
> Eleanor Dodson
> Sent: Wednesday, March 08, 2017 15:35
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] Removing TLS compon
Normally, these days at least, a model that is result of TLS refinement
contains total B factor in ANISOU records and its TLS component in TLS
records (REMARK3), with Btotal = Btls+Bresidual.
If TLS matrices are available, it's trivial to calculate Btls from TLS
matrices in REMARK3 and subtract it
Actually I think it is pretty dangerous to trust the TLS stuff in the PDB
header - there is a muddle between B_residual and B_merged and no adequate
description in the header.
Unless you are planning on doing many many repeats I would re-refine before
checking the map...
eleanor
On 8 March 2017 a
TLSANL?
Eleanor
On 8 March 2017 at 14:08, Nicholas Keep wrote:
> It would be nice to be able to run zero cycles of refmac to get a map etc
> direct from a PDB file.
>
> However due the PDB requiring the TLS component of B factor to be included
> this does not work.
>
> Is there software to remov
It would be nice to be able to run zero cycles of refmac to get a map
etc direct from a PDB file.
However due the PDB requiring the TLS component of B factor to be
included this does not work.
Is there software to remove the TLS component so a zero cycle of refmac
can be run.
Best wishes
