Dear Santosh, You can do it easily with XPREP, but you need first to convert PDB format into SHELX .ins format using the 'I' option in SHELXPRO (just answer all questions with <Enter> for this purpose), then start XPREP without an input file and give the name of the .ins file when it prompts for a filename. After that you just run though XPREP in the usual way (it will insist on determining the space group as a check). To get the right f' and f" values for a specific wavelength you need to put them in as DISP instructions into the .ins file (after SFAC and UNIT). I have often done this to simulate MAD experiments for testing my programs.
Best wishes, George 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 On Thu, 7 Jun 2007, 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 >
