Hi,
I'd prefer not to have to reinvent a wheel that I'm almost certain is already out there! Is there a nice tool for taking a set of coordinates and space group information, working out the NCS relationships, applying symmetry and generating a list of peaks that should be expected on a self-rotation function? Something that takes a list of NCS operators instead of coordinates would also be okay, though slightly less convenient. I've seen annotated self-rotation functions in papers, but I'm failing to find anything in the list of CCP4 programs that would do this.
Computing a self-rotation function from the Fcalcs is another option to prove that the structure agrees with the self-rotation function computed from the data, but it would sometimes be helpful to be able to say which pair of molecules led to a particular peak.
Thanks!
Randy Read
------
Randy J. Read
Department of Haematology, University of Cambridge
Cambridge Institute for Medical Research Tel: + 44 1223 336500
Wellcome Trust/MRC Building Fax: + 44 1223 336827
Hills Road E-mail: [log in to unmask]
Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
|