Dear Kay, Thank you very much for your reply. It prints an error message, a couple of them, return code = ier 0, or that there was an insufficient number of reflections for indexing/ refinement did not converge.
Is it possible that due to the pseudocentering, the indexing is proceeding in such a way that the found unit cell is actually smaller than the real one? Using the same unit cell parameters that I obtain for space group 21, doesn't work when I try to process in space groups 23 or 24. Best, Almudena El vie., 19 abr. 2019 a las 22:33, Kay Diederichs (< [email protected]>) escribió: > Dear Almudena, > > what do you mean with "XDS get stalled"? Does it print an error message, > and if so, which? > > Your description makes me think that you may want to try space group 23 > (I222) or 24 (I212121) since Pointless says it may be I-centered. In > XDS.INP, you just enter > SPACE_GROUP_NUMBER=23 ! or 24 but for indexing that does not make a > difference > UNIT_CELL_CONSTANTS=<the same a b c that you get in P212121, and angles > all 90> > > hope this helps, > Kay > > On Fri, 19 Apr 2019 20:11:18 +0200, Almudena Ponce Salvatierra < > [email protected]> 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 > > > > > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
