On Fri, 26 Jul 2013 15:19:57 +0100, Joe.Lyons <[email protected]> wrote:
> >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. I do hope you know that CORRECT scales the data, and when you "remove the scales constant command " then you scale them again in aimless. Are you certain that this is good for the signal in your data? best, Kay > >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: [email protected] >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 > > > > >
