[ccp4bb] Low Bfactor values for waters after TLS

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: CCP4 Study Weekend: From Crystal to Structure with CCP4
From: Charles Ballard charles {- dot -} ballard {- at -} STFC {- dot -} AC {- dot -} UK
Date: 2009-09-11

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Subject: Re: Low Bfactor values for waters after TLS
From: Roberto Steiner roberto {- dot -} steiner {- at -} KCL {- dot -} AC {- dot -} UK
Date: 2009-09-11

Subject: Low Bfactor values for waters after TLS
From: "Alasdair K {- dot -} Mackenzie" a {- dot -} k {- dot -} mackenzie {- at -} KJEMI {- dot -} UIO {- dot -} NO
Date: 2009-09-11

Greetings CCP4-ers,

I have been running some TLS refinement which does wonders for my R/Rfree
values, but seems to give some spurious Bfactors/ADPs for the waters, e.g.
B= 2.

These low Bfactors appear relatively consistent with the residual protein
B-factors (i.e. the pdb output from REFMAC), but when i use TLS analyse to
apply the TLS contribution to the total B-factors for the model, the low
water B values seem crazy.......i apparently have a water with a B-factor
of 2 interacting with a side chain with a B-factor of 60............

Has anyone encountered this type of thing before? and does anyone have a
good solution for getting around the problem?

cheers,
Al

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: CCP4 Study Weekend: From Crystal to Structure with CCP4
From: Charles Ballard charles {- dot -} ballard {- at -} STFC {- dot -} AC {- dot -} UK
Date: 2009-09-11

Next message:
Subject: Re: Low Bfactor values for waters after TLS
From: Roberto Steiner roberto {- dot -} steiner {- at -} KCL {- dot -} AC {- dot -} UK
Date: 2009-09-11