Hi Sam, Assuming the XDS_ASCII.HKL is from XSCALE. I generally run it through Pointless then aimless with (a scales constant command) using something like the following. pointless -copy xdsin XDS_ASCII.HKL hklout sorted.mtz << eof > pointless.log eof
aimless hklin sorted.mtz hklout Scaled_1.mtz << eof > aimless.log run 1 all scales constant resolution 60.00 4.00 anomalous on eof If the reflection file is from the CORRECT step I would remove the scales constant command when running aimless. Hope this helps, Regards, Joe -----Original Message----- From: CCP4 bulletin board on behalf of Horrell, Sam Sent: Fri 7/26/2013 1:32 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Processing files from XSCALE in Aimless Hi Everyone, I've been trying to process some data using Xia2, XSCALE, Pointless and Aimless. I have a large number of datasets (over 100) so have used Xia2 to produce the XDS_ASCII.HKL files using the 3daii pipeline. I now want to process them manually (with a script) using XSCALE and pointless to find the resolution limit and finally run them through Aimless to get the merging statistics. I'm not looking to solve the structures just to compare the merging statistics between datasets subjected to different treatments. I've managed to put the the XDS_ASCII.HKL files through XSCALE and pointless without any problems but when I try and run aimless with the output from XSCALE in CCP4i I get the error message "FATAL ERROR message: ERROR in ScaleModel: run 1 has insuffient information for smooth scaling" And when trying to run it by command line Aimless won't recognize the XSCALE.HKL file. I've tried converting the XDS file with XDSCONV to the ccp4 format but Aimless still didn't like it on command line or ccp4i so I tried using sortmtz but this just fails with a very uninformative message "SORTMTZ: *** ERROR: Program Terminating Times: User: 0.1s System: 0.0s Elapsed: 0:01" The command line I've been trying to use for aimless is "aimless hklin XSCALE.HKL hklout scaled.mtz " Running Aimless with the XDS_ASCII.HKL from Xia2 using ccp4i works fine. Is there a conversion step I'm missing when trying to run the XSCALE.HKL files through Aimless? Maybe something I've done wrong in the XDSCONV stage or I need to get sortmtz working somehow? Any advice would be greatly appreciated. Best regards, Sam
