[phenixbb] Atoms with iso. B <=0
Stephen Weeks
sd.weeksy at gmail.com
Fri Apr 5 07:44:58 PDT 2013
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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