On Tuesday, 7 April 2020 05:16:58 PDT Nicholas Keep wrote:
> I am at the point of depositing a low resolution (3.15 A) structure
> refined with REFMAC. The average B factors were 31 before I added the
> TLS contribution as required for deposition which raised them to 157-
> this is flagged as a problem with the deposition, although this did not
> stop submssion. The estimated Wilson B factor is 80.5 (although that
> will be quite uncertain) so somewhere between these two extremes.
While this is a larger discrepancy that I would have expected,
you may find a partial explanation in Merritt [2011]
"Some B eq are more equivalent than others"
Acta Cryst. (2011). A67, 512–516
This is part of why I have always opposed expanding TLS models
into ANISOU records for deposition.
> Is it only the relative B factors of the chains that is at all
> informative? Should I report the rather low values without TLS
> contribution or the rather high ones in any "Table 1"? Comments
> appreciated.
I would replace the "Biso" values in your deposition with
recalculated "Beq", explain this in the remarks, and tell the
deposition facilitator that you take responsibility for your
model as deposited.
But first I would recheck everything in the process, because
that really does sound like a larger than expected change.
Note: I have succeeded in depositing without the "required"
ANISOU records, although only after several rounds of discussion.
good luck,
Ethan
>
> Thanks
>
> Nick
>
>
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
MS 357742, University of Washington, Seattle 98195-7742
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