As for merging data with pointless/aimless, all you need to do is this: echo "choose spacegroup P212121" | pointless XDSIN XDS_ASCII.HKL hklout pointless.mtz | tee pointless.log echo "resolution 2.5" | aimless hklin pointless.mtz hklout aimless.mtz | tee aimless.log echo "nres 999" | truncate hklin aimless.mtz hklout merged.mtz | tee truncate.log Modifying them, of course, to reflect the space group, resolution cutoff, and molecular weight you think are appropriate. I suppose I could write a little jiffy for this? But I'm still trying to determine in the XDS->AIMLESS->TRUNCATE route is better or worse than the XDS->XSCALE->XDSCONV route. The former is certainly slower. I have seen AIMLESS jobs take 11 hours where XSCALE is done in 2 minutes. Right now, I have "xds2mtz.com", which is a jiffy for the latter that takes command-line arguments of space group, resolution, etc. But still, of course, requires XDS licensing.