Re: [ccp4bb] Temperature factor discrepancy

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

Previous message:
Subject: Fwd: site mutation evaluation
From: David Briggs drdavidcbriggs {- at -} GMAIL {- dot -} COM
Date: 2008-12-03

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Subject: Re: Temperature factor discrepancy
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-12-03

Subject: Re: Temperature factor discrepancy
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-12-03

Wim Burmeister wrote:
> Dear all,
>
> I have a 3 A structure refined with REFMAC which gives consistently
> average atomic B-factors of 40 A2, whereas the B factor from a Wilson
> plot is about 60 A2. Is there any explanation for such a discrepancy?
> There are no obvious problems:
> No twinning, spacegroup P21 with two molecules in the asu, no proper
> ncs symmetry. No pathologic Wilson plot, complete and redundant
> dataset (although collected on several crystals with serious problems
> due to radiation damage).
> Interestingly, the Wilson plot of the Fcalc values is about 60 A2 as
> for Fobs in the output dataset.
>
> Yours
>
> Wim
>
Are you using TLS? B factors in the pdb are always relativre to the TLS
paramters unless you have run TLSANL
Eleanor

CCP4bb navigation

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

Previous message:
Subject: Fwd: site mutation evaluation
From: David Briggs drdavidcbriggs {- at -} GMAIL {- dot -} COM
Date: 2008-12-03

Next message:
Subject: Re: Temperature factor discrepancy
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-12-03