Hi Kevin,Just a thought, guidance is left to the experts. Since the aimless reports significant anomalous signal default anomalous rejection criteria most likely is too strict for this run. Changing the default "reject 6 all -8" value to loosen the rejection criteria might give some clue whether this is the case. Another alternative is xdsconv. Any advantage of using pointless and aimless instead of xdsconv for your purpose? Thanks,Reza
Md. Rezaul Karim (Reza) Ph.D. candidate, PhD Program in Integrated Biomedical SciencesDepartment of Molecular MedicineMorsani College of MedicineUniversity of South Florida Schonbrunn lab, Moffitt Cancer CenterTampa, FLE-mail: reza...@yahoo.com, rezaul@usf.eduPhone: +1-954-937-8487ORCID: https://orcid.org/0000-0002-0424-127X LinkedIn: https://www.linkedin.com/in/reza092 On Monday, March 30, 2020, 7:12:33 PM EDT, Kevin Jude <kj...@stanford.edu> wrote: Hi all,I am trying to merge and convert reflections from XDS_ASCII.HKL to mtz via pointless and aimless. Everything looks good through pointless, as far as I understand:xds reports significant anomalous correlation in CORRECT.LP Inspection of the mtz output from pointless shows that (+) and (-) reflections are recorded using separate ISYM flags (column 4): LIST OF REFLECTIONS =================== 0 0 7 1 902 1.68 1.43 0.91 1230.80 1155.20 423.20 0.04 0.00 0 0 7 2 2 1.21 1.68 0.90 1231.40 1155.10 243.20 0.04 0.00 0 0 8 1 902 88.18 3.70 1.00 1230.70 1139.50 423.36 0.04 0.00 0 0 8 2 2 85.93 3.86 0.99 1231.50 1139.30 243.36 0.04 0.00... But when I run aimless as: $ aimless hklin ds5_5_E1_pointless.mtz hklout ds5_5_E1_aimless.mtz <<eof|tee aimless.log onlymerge anom on reso 2.5 end eof the output mtz file has identical values for IMEAN, I(+), and I(-), despite reporting in the logfile that:Anomalous flag switched ON in input, strong anomalous signal found Estimate of the resolution limit for a significant anomalous signal 3.93A, from the point where the fit drops below threshold 0.15 Can anybody provide me with some guidance? Best wishesKevin -- Kevin Jude, PhDStructural Biology Research Specialist, Garcia LabHoward Hughes Medical InstituteStanford University School of MedicineBeckman B177, 279 Campus Drive, Stanford CA 94305Phone: (650) 723-6431 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
