Re: [ccp4bb]: Temperature factor for SE in SE-MET

[Garib N Murshudov <garib@ysbl.york.ac.uk>]

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I think it was problem in old refmac and ccp4 formfactors. refmac5 should 
handle formfactors properly.

Garib

On Wednesday 24 Jul 2002 5:36 pm, J. J. Müller wrote:
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> Dear all-
> we solved the structure of a Se-Met derivative (refmac 4.1.1; reso. 1.96
> A, Rfree=18, Rwork=15%) with 6 Se inside, and we found always the
> temperature factor of Se being larger than for CG and CE in MET. The
> differences are not tremendous but significant (e. g. 27 A**2 for SE, 20
> for CG and CE).
> Is there no restrain by default, or do we make a mistake in refinement?
> The Van der Waals radius has
> been choosen to
> VDWR SE 7 3.8.
> All suggestions are appreciated.
> Cheers.
> Jürgen J. Müller

-- 
Garib N. Murshudov, Chemistr Department, University of York
Tel: (01904) 432565