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Re: [ccp4bb]: High and low B-factors
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Ralf Bienert wrote:
>
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> On Thu, 28 Nov 2002, Eleanor J. Dodson wrote:
> >
> >
> > You dont say the wave length but the default formfactor for SE will not
> > have any f' modification, so the B factor is trying to correct for that
> > I guess..
> >
> > Why your CE B factor is so low is so low I cant think - Eleanor
> >
>
> Hi,
> The wave length is 0.9393 A, the F'=~ 2.3. It is not that much but maybe
> I have to consider a correctur of fo in refmac.
>
> RALF
You can make your own copy of $CLIBD/atomsf.lib
and alter the c term of entry for SE
-Se
34 34 2.840900
17.000599 5.819600 3.973100 4.354300
2.409800 0.272600 15.237200 43.816299
-0.879000 1.139000 -0.178000 2.223000
to
- Se
34 34 0.540900
17.000599 5.819600 3.973100 -b0s^2) 4.354300
2.409800 0.272600 15.237200 43.816299
-0.879l000 1.139000 -0.178000 2.223000
The default is to assume Cu Ka radiation and
The formator is given as
a0 exp(-b0s^2) +a1 exp(-b1s^2) + a2 exp(-b2s^2) +a3 exp(-b3s^2) + a4
exp(-b4s^2) + c
format is:
ID
IWT IELEC C
A(4)
B(4)
f' f" fot Cu and Mo radiation ( not used..)
then assign ATOMSF my_atomsf.lib
See if it makes a difference..
Eleanor
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Eleanor J.Dodson, York Structural Biology Laboratory,
Chemistry Department,
University of York, Y01 5DD Heslington, U.K.
Tel: Work: +44 (1904) 32 82 53 Home +44 (1904) 42 44 49
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