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Dear Liang, Thanks, that looks like that will do the job very well starting from a list of NCS rotations! Best wishes, Randy > On 11 Jun 2018, at 12:23, Liang Tong <[log in to unmask]> wrote: > > > Hello Randy > The SYMShow command in GLRF can take a set of rotation angles (up to 10) and output all the angles related by the crystallographic symmetry. Hopefully this will help with what you need to do. I attach a script and print file as examples. > > > best regards > Liang Tong > Columbia University > > > > On Mon, Jun 11, 2018 at 4:53 AM, Randy Read <[log in to unmask] <mailto:[log in to unmask]>> wrote: > 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] <mailto:[log in to unmask]> > Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk <http://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 <https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1> > > <symsho.txt><symsho.prt> ------ 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