Hi Sam, one possibility: there was a little bug in a recent build of XSCALE that resulted in one of the header lines of the output file to not specify the name XSCALE - it wrote: !GENERATED BY: July 4, 2012 and it should have been !GENERATED BY: XSCALE (VERSION March 30, 2013) The lack of the string "XSCALE" confused some programs, and I seem to remember aimless may be one of them. This is easy to check and if you find your version of XSCALE produces the "wrong" header then just download the latest XDS distribution.
By the way - which added value do the statistics from aimless have over those from XSCALE? best, Kay On Fri, 26 Jul 2013 12:32:48 +0000, Horrell, Sam <sam.horr...@liverpool.ac.uk> wrote: >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 > > > > >
