Dear everyone, Thanks for all the suggestions! I am sorry if I did not respond to your emails and say thanks individually.
For the dataset 1, the data has been successfully indexed with Dials and XDS after readjusting beam center and rotation axis handedness. Thanks David for providing me the Dials commands and Kay for giving me the XDS codes. I really appreciate the help from all of you! Thanks, Shen On Fri, Oct 2, 2020 at 11:04 AM Xu, Shenyuan <x...@miamioh.edu> wrote: > Dear CCP4 community, > > I have two challenging datasets for indexing, one has very strong > diffraction, the other one has very weak spots. I know both crystals are > not very good, knocked down from a big chunk of crystal. > > For the dataset 1, first I use iMosflm to index it, but it can not refine > it as "Detector tilt and twist parameters vary substantially". Based on the > penalty value and RMSD, the index solution is not satisfactory. Then I > moved to Xia2 from CCP4i, no index solution was found. Then I use Dials, it > can successfully index the data, but only about 25% spots have been > indexed, and the rmsd is not very good. I forced it to proceed, and after > integration, the statistics seem to be good, but I can not use MR to solve > the structure (If the index is good, I think MR can solve it as I did it > before). I have gone through all the troubleshooting suggestions that are > available online for iMosflm and Dials, but no improvement. > > For the dataset 2, I think the main reason is because of the weak > diffraction. Both iMosflm and Dials can not give good results. > > The best way may be to optimize the crystal. But I feel like there may be > a better way to optimize the parameters to index it. The datasets are > large, I can send you privately by email if you are interested to take a > look. > > I really appreciate your suggestions. > > Thanks, > Shen > > ######################################################################## 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/
