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XPREP can do this, it needs a SHELX format .ins file that if necessary
you can make with SHELXPRO (option 'I') from a PDB file. You should
include DISP instructions (between SFAC and UNIT) to set suitable f' and
f" values. You need to start XPREP without a filename and then enter the
.ins or .res file when it prompts for the filename. And it is fully
statically linked!
George
Johan Turkenburg wrote:
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For demonstration purposes I would like to have some anomalous data sets
of structures with specific 'properties' such as all heavy atoms in a
particular plane, in special positions etc etc. Easiest thing to do
seems to me to calculate data by using an existing protein model, and
then adding heavy atoms in particular positions. Problem is, I can't
find a program to use for this (and I'm not a programmer myself).
Obviously it is trivial to calculate structure factors, but it is the
anomalous signal that I want as well.
Does anyone have a program that does this and that I can use?
TIA,
Johan
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
