Hi, This is also one of my favourite methods, although I hadn’t realised that you could just say “labin F=FC” instead of making fake intensities!
However, at a recent workshop I ran into a case where pointless misled me. This was a case with tNCS where one of the translation components was half a unit cell edge. As a result, the calculated diffraction data would have alternately strong and weak reflections along that axis regardless of whether there was a crystallographic 2(1) axis or an NCS translation of 1/2 parallel to that axis. Pointless assigned a 2(1) axis where there should have been a pure two-fold. On the other hand, Zanuda tried refinement in all the different possibilities and only one refined well. Best wishes, Randy > On 21 Feb 2024, at 16:05, Kay Diederichs <kay.diederi...@uni-konstanz.de> > wrote: > > Hi Vaheh, > > for this purpose, I use > > pointless hklin refmacXY.mtz <<eof > labin F=FC > eof > > Thus, pointless determines the space group, including the crystallographic > screw axes, from the Fcalc. > > Best wishes, > Kay > > On Wed, 21 Feb 2024 15:40:07 +0000, Oganesyan, Vaheh > <vaheh.oganes...@astrazeneca.com> wrote: > ... >> This might be a silly question, but I do not know the answer: After >> refinement in P1 how do I distinguish which axis is crystallographic and >> which one in non-crystallographic? >> >> Vaheh > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of http://www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by http://www.jiscmail.ac.uk/, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ ----- Randy J. Read Department of Haematology, University of Cambridge Cambridge Institute for Medical Research Tel: +44 1223 336500 The Keith Peters Building Hills Road E-mail: rj...@cam.ac.uk 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/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
