Obviously something is wrong or missing but not enough info here to diagnose..
Check data processing very carefully. Look at plots of Rmerge v batch - did the crystal die at some point? At least in CCP4 you can restrict merging to a range of batches.. Wilson plot shapely? Spikes in the Second moment plot?? etc etc.. Getting the two fold screw axes for the spacegroup wrong - ie P212121 or P21212 , etc - would give that sort of R values since 50% of the reflections would be OK - 50% not. Check the R search with "test all spacegroups in the Laue group" usually fixes that. Twinning not common for orthorhombic but in some cases possible - eh if a ~ equal b.. but twin plots usually show that. Etc etc Eleanor On Thu, 1 Apr 2021 at 13:28, Sam Tang <samtys0...@gmail.com> wrote: > Dear all > > I have a dataset processed to 2.2 A, P212121, with no major issues > identified by Xtriage (no tNCS, no twinning, no ice ring, good > completeness). Phaser-MR gave a good solution except some loop regions are > shifted. There is only 1 molecule in the ASU (and seemingly no more > molecule can be accommodated). I fitted the displaced loops, and confirmed > the space group by Zanuda, but the R-factors stuck at 0.34/0.41 range. > What other aspects should I look into? Twin-refinement? (I am a bit > reluctant to do so because neither Xtriage nor Pointless report it is > twinned) I should also point out that the crystal was grown with its ligand > but I cannot see good density for it. > > BRs > > Sam > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## 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/
