Hi Eleanor On Sat, 22 May 2021 at 14:55, Eleanor Dodson < 0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:
> And several strong rotations > 180 0 90. - ie a 4 fold round the c axis? > 0 0 60 - ie a 6 fold round the c axis? > How can you tell that from the meagre information provided by MOLREP? An NCS point group doesn't have to be a crystallographic one: it could be 5-fold, 7-fold, 19-fold or indeed anything-fold and we're not given the relevant sections to make a decision on that. MOLREP has an option to choose a different angle for the 60 deg. section, but to sample the chi angle at 5 deg. intervals would require running 32 jobs! It's much easier to run POLARRFN once and get all the sections in one job. Also NCS doesn't even have to form a closed group, i.e. assuming there are 2 subunits they don't have to be related by a 180 deg rotation (or 90 deg for 4 subunits, or 60 deg for 6). It could be any angle of rotation relating 2 (or more) subunits. Then numerous two folds in the a b plane. > Isn't that just noise because MOLREP has used a contour level that's much too low? If you raise the contour levels that noise will disappear, and maybe the c axis rotations as well (though I doubt that: the c axis peaks look quite strong). I couldn't see how to change the contour levels in MOLREP: again POLARRFN allows you to do that. Cheers -- Ian ######################################################################## 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/
