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Re: [ccp4bb] Very high B-factors of some atoms of ligand in Refmac
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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Re: how to deal with the DNA in Refmac?
From: Alan Cheung cheung {- at -} LMB {- dot -} UNI-MUENCHEN {- dot -} DE
Date: 2010-01-29		Next message:
Subject: Re: Refining against images instead of only reflections
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2010-01-29


Subject: Re: Very high B-factors of some atoms of ligand in Refmac
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2010-01-29

Those B factors probably mean the atoms are in the wrong place..

eleanor

Sangeetha Vedula wrote:
> Dear all,
>
> I am refining a crystal structure with two enantiomers of the ligand lying
> on a two-fold crystallographic axis (making the density an average of 4
> orientations/optical identity). The ligand fits pretty well over all in the
> density, but some atoms stick out of density. While B-factors for the atoms
> that are within the density, the B-factors are in the range of 20-40. For
> the ones sticking out, the B-factors are 200-400. Which doesn't make
> chemical sense, as clearly, one atom isn't jumping around so much more than
> the others.
>
> Is there any way I can force refmac to make the B-factors more reasonable? I
> also notice that some side chain atoms that stick out of density have
> horrendous B-factors.
>
> Thanks in advance,
>
> Sangeetha.
>

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Re: how to deal with the DNA in Refmac?
From: Alan Cheung cheung {- at -} LMB {- dot -} UNI-MUENCHEN {- dot -} DE
Date: 2010-01-29		Next message:
Subject: Re: Refining against images instead of only reflections
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2010-01-29
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