1) Double check space group (run POINTLESS with unmerged data). 2) Process only as much data as needed for full completenes and see what you get (Rpim is OK, so the means of your structure factors are good, which also is consistent with your low refinement R factors and the maps).
Best, Ditlev --- Ditlev E. Brodersen Lektor, Associate Professor Department of Molecular Biology and Genetics, Aarhus University Gustav Wieds Vej 10c, DK-8000 Aarhus C, Denmark Phone: +45 21669001 Lab home page: www.bioxray.au.dk/~deb<http://www.bioxray.au.dk/~deb> Educational IT portal: curriculearn.dk On 28 Sep 2018, at 10.09, Zhang Foggy <[email protected]<mailto:[email protected]>> wrote: Dear All, Sorry for the off-topic. I recently collected a set of data. The diffraction spots are extremely sharp. However, When I used HKL3000 to scale it, I get a final resolution at 3.1A with overall R-merge ~0.54 (R-merge in the highest 3.2A-3.1A shell: 1.59). Then I solve the structure with final R value 0.19 and R free value 0.24 although I know this Rmerge value is totally unacceptable, and the density looks perfect. I also tried to collect other four set of data with different crystals. unfortunately, all of them have same problem. I ask one of my friend who is an expert in HKL3000, but he had no idea about it. Does anyone has suggestions? Here is the scale information for your review: Space group: P43 (I also tried P1, the Rmerge value is still similar) Shell Lower Upper Average Average Norm. Linear Square limit Angstrom I error stat. Chi**2 R-fac R-fac Rmeas Rpim CC1/2 CC* 50.00 6.67 11.6 0.9 0.3 1.165 0.191 0.284 0.198 0.052 0.975 0.994 6.67 5.30 4.5 0.5 0.3 0.952 0.317 0.313 0.329 0.086 0.971 0.993 5.30 4.63 7.3 0.7 0.5 0.961 0.293 0.297 0.304 0.081 0.975 0.994 4.63 4.21 7.0 0.8 0.6 0.986 0.369 0.358 0.382 0.101 0.969 0.992 4.21 3.91 5.6 0.8 0.6 1.040 0.522 0.491 0.541 0.142 0.955 0.988 3.91 3.68 4.6 0.9 0.7 1.064 0.718 0.669 0.746 0.203 0.929 0.981 3.68 3.49 3.5 0.9 0.8 1.092 1.059 0.986 1.101 0.299 0.882 0.968 3.49 3.34 2.6 0.9 0.8 1.092 1.382 1.298 1.438 0.395 0.829 0.952 3.34 3.21 2.1 0.9 0.8 1.084 1.543 1.489 1.614 0.468 0.772 0.933 3.21 3.10 1.6 0.9 0.8 1.070 1.591 1.669 1.680 0.529 0.645 0.885 All reflections 5.0 0.8 0.6 1.048 0.538 0.487 0.559 0.153 Thank you. Liang ________________________________ 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
