Santosh Panjikar wrote:
Hi all,
Does anybody have a program which can calculate anomalous differences or
F+ and F- from a refined structure at given wavelength and resolution ?
Thanks
Santosh
Santosh Panjikar, Ph.D. [EMAIL PROTECTED]
Staff Scientist
EMBL Hamburg outstation http://www.embl-hamburg.de/~panjikar/
DESY, Notkestrasse 85 Tel.:+49-40-89902-141
22603, Hamburg, Germany Fax: +49-40-89902-149
You can do it with a bit of jigery-hokery
Calculate FC1/PHIC1 for tthe model with the anomalous scatters.
Then calculate FC2/PHIC2 from the anomalous scatterers
Then add together
FC1 and FC2 with appropriate complex multipliers - sftools will do that
or look at
CCP4 documentation for:
*mtzMADmod hklin* /foo_in.mtz / * hklout * /foo_out.mtz/
[Keyworded input <http://www.ccp4.ac.uk/dist/html/mtzMADmod.html#keywords>]
DESCRIPTION
When anomalous data is present, the program TRUNCATE
<http://www.ccp4.ac.uk/dist/html/truncate.html> outputs both the columns
F+/F- (structure factor amplitudes for hkl and its Friedel mate -h-k-l)
and the columns F/D (mean structure factor amplitude and anomalous
difference), amongst others. However, in some cases, an MTZ file may
only contain one, and it may be necessary to derive the other. That is
the purpose of mtzMADmod.
