Unit cell dimensions don’t really matter here. If it’s a centred lattice you won’t be able to index it correctly in a primitive system even though C222 and P222 both have a<>b<>c and alpha=beta=gamma=90.
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<http://curriculearn.dk> Sent from my iPhone Den 29. nov. 2018 kl. 18.25 skrev Damodharan Lakshminarasimhan <[email protected]<mailto:[email protected]>>: Hi Vijyay, Did you tried with P212121 system?. RCSB has one structure with similar unitcell and the corresponding pdb code is 3BMA. If you have not tried then I hope it will solve the problem. Thanks damo On Thu, Nov 29, 2018 at 11:44 AM Vijay Jayaraman <[email protected]<mailto:[email protected]>> wrote: Hi all, The data that we collected recently is in space group C 2 2 21 and appears to be twinned. I could not find a twin law which I can use to detwin the data. The R and R free doesn't drop below 0.4 even after multiple rounds of manual and automated refinement. I have also attached the self-rotation function output as a pdf file here. Kindly suggest a solution. Useful details are here: Space group C 2 2 21 Unit cell: 92.24 148.78 206.60 90.00 90.00 90.00 Maximum resolution: 2.6 Angstrom This is the warning message from the AIMLESS log file: "WARNING: the L-test suggests that the data may be twinned, so the indicated Laue symmetry may be too high Rough estimated twin fraction alpha from cumulative N(|L|) plot 0.151 +/-(0.020) Rough estimated twin fraction alpha from 0.141 Rough estimated twin fraction alpha from 0.128" Thanks. ######################################################################## 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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
