Hi Francis, if you run my RFCORR program it will do this kind of analysis for you (but you still might need help to understand what it's telling you, particularly if you've never used it before!).
BTW I assume the reason that your high res limit is 3 Ang is that's all the data you have, if not then you should really use all the data in POLARRFN (i.e. not set any resolution cutoffs). Also in the case of complicated interactions between NCS & crystallographic symmetry it helps to run the F's first through ECALC and use the E values. This can really help to sharpen the peaks and maybe resolve peaks that were not resolved before. Cheers -- Ian On Thu, Mar 18, 2010 at 3:03 PM, Francis E Reyes <[email protected]> wrote: > Hi all > > I have a solved structure that crystallizes as a trimer to a reasonable > R/Rfree, but I'm trying to rationalize the peaks in my self rotation. The > space group is P212121, calculating my self rotations from 50-3A, integration > radius of 22 (the radius of my molecule is about 44). I can see the three > fold NCS from my structure on the 120 slice, but I'm trying to rationalize > apparent two folds in my kappa=180. A picture of both slices is enclosed. The > non crystallographic peaks for kappa=180, P222 begin to appear at kappa=150 > and are strongest on the 180 slice. > > My molecule looks close to a bagel (44A wide and 28A tall). The three fold > NCS is down the axis of looking down on the bagel hole. I'm trying to find > the two fold. I imagine it could be slicing the bagel in half (like to eat it > for yourself) or slicing it vertically (like to share amongst kids) but I'm > not exactly sure what's the best way to visualize this. Is there something > easier than correlation maps with getax (since I have the rotation (polarrfn) > and translation?). If you have an eye for spotting symmetry, Ill send the pdb > in confidence. > Thanks! > > FR > > > > > --------------------------------------------- > Francis Reyes M.Sc. > 215 UCB > University of Colorado at Boulder > > gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D > > 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D > > > > >
