[phenixbb] Atoms with iso. B <=0

[Nathaniel Echols]

Which version are you running?  Have you tried using the latest nightly
build?


On Fri, Apr 5, 2013 at 7:44 AM, Stephen Weeks <sd.weeksy at gmail.com> wrote:

> Dear phenixBBers
>
>      I have a curious case of refinement of a 2.6 Angs structure, where
> some of the atoms have a calculated b-factor of 0.00.  It seems to be
> somewhat random where this occurs and includes atoms within the backbone
> e.g. the nitrogen in the following residue:
>
> ATOM   2014  N   THR A 264      -2.685  42.357 -35.833  1.00  0.00
>   N
> ATOM   2015  CA  THR A 264      -3.952  41.776 -35.425  1.00  1.50
>   C
> ATOM   2016  CB  THR A 264      -4.684  41.052 -36.593  1.00  1.70
>   C
> ATOM   2017  OG1 THR A 264      -4.077  39.772 -36.846  1.00  2.24
>   O
> ATOM   2018  CG2 THR A 264      -4.669  41.867 -37.855  1.00  1.72
>   C
> ATOM   2019  C   THR A 264      -3.687  40.729 -34.368  1.00  2.42
>   C
> ATOM   2020  O   THR A 264      -2.571  40.210 -34.263  1.00  2.63
>   O
>
> The structure contains 4 NCS related monomers but with a quick glance I
> don't see any obvious correlation between each one as to which atoms are
>  0.00. I did use phenix.pdbtools to randomise the B-factors (no atoms had a
> value 0.00 afterwards) but  upon repeating  the refinement the same problem
> occurs.
>
> Does anyone have a suggestion how to fix this ?
>
> Cheers
>
> Stephen
>
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>
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