Re: [ccp4bb]: sfall: anomalous formfactors

[Marie-Laure Chesne <chesne@godot.ibs.fr>]

> I am using SFALL to calculate structure factors.
> Some of the atoms have
> formfactors different from the ones listed in atomsf.lib which has
> values suitable for the Cu line. How can I calculate the structure
> factor for a protein that has an iron in it, at a wavelength different
> from Cu Ka?
> thanks
The fcalc_model.inp script from CNS can do that.
You just have to modify one of the existing
libraries (Cu or Mo) with correct fp, fdp values
corresponding to the wavelength used.
Has anyone ever done this successfully
(I encountered problems with calculated
structure factors, ...) ?
-- 
Marie-Laure Chesne
PhD Student
Laboratoire de Cristallographie Macromoleculaire
Institut de Biologie Structurale J.-P. Ebel CEA/CNRS
41, rue Jules Horowitz
F38027 Grenoble Cedex 1

Tel : (33)/(0) 4 38 78 40 62
Fax : (33)/(0) 4 38 78 54 94
E-mail : chesne@godot.ibs.fr