Hi Diana, I have two datasets, one with anomalous signal from Bromine (weak), and one native where the resolution extends up to 3.5 Angstroms. Thus, I've tried both SAD and MR. I have to say that for the MR I am pretty confident about the model that I am using. I am sure this has to do with the indexing ans space group assignment.
Best, Almudena El vie., 19 abr. 2019 a las 20:29, Diana Tomchick (< diana.tomch...@utsouthwestern.edu>) escribió: > You didn’t tell us what method and computer programs you are using for > phasing. > > If you are using Molecular Replacement and not getting a solution, it > could be that your model isn’t close enough to the actual solution. > > Diana > > ************************************************** > Diana R. Tomchick > Professor > Departments of Biophysics and Biochemistry > UT Southwestern Medical Center > 5323 Harry Hines Blvd. > Rm. ND10.214A > Dallas, TX 75390-8816 > diana.tomch...@utsouthwestern.edu > (214) 645-6383 (phone) > (214) 645-6353 (fax) > > On Apr 19, 2019, at 1:11 PM, Almudena Ponce Salvatierra < > maps.fa...@gmail.com> wrote: > > Dear all, > > I'm processing my data with XDS and with DIALS and at first sight it would > seem reasonable to assume that the Laue group is > > either orthorrombic or monoclinic. Autoprocessing brings me always to > P212121, but I have tried also to solve the > structure in space groups 1, 3, 4, 16, 17 and 18, without success. > > Pointless gives the following warning: > > WARNING: The data were integrated on a primitive lattice, but show some > apparent features of a centered > > lattice of type I, Mean(E^2) for lattice absences = 1.15 > > However, it might be pseudo-centered, due to translational > non-crystallographic symmetry > > Mn(I/sigI) for potentially absent reflections in the first 7 resolution > bins = 4.76 is significantly above 0.0 > > Rough estimated probability of true centering = 0.714 > > NB: I lattice was chosen for further analysis rather than lattice type I > > Best Solution: space group P 21 21 21 > > Reindex operator: [h,k,l] > > Laue group probability: 0.762 > > Systematic absence probability: 0.682 > > Total probability: 0.520 > > Space group confidence: 0.478 > > Laue group confidence 0.702 > > > However XDS doesn't give me option to choose any other lattices if not those > in which I have already failed to > > solve the structure, those marked with starts that are consistent with the > observed locations of the diffraction spots. > > > So, I don't know what to do, I'm guessing it could be that it is C222, C2221 > or C2 as well... but when I try space groups 5, 20 or 21 XDS > gets stalled and DIALS can not proceed with the step of refinement. > > > I'll be very thankful for any suggestions on how to continue on this > venture... > > > Have a nice weekend and a happy Easter! > > Best, > > > Almudena > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > > ------------------------------ > > UT Southwestern > > Medical Center > > The future of medicine, today. > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
