You can specify a Spacegroup or Resolution with the xds_runme.com script. Just put them on the command line. Like this: xds_runme.com P212121 3.0A /data/username/whatever/blah_1_ Or, after xds has run, you can repeat just the scaling step and change the space group that way with xds2mtz.com. Same syntax: cd processing/whatever/ xds2mtz.com P212121 3.0A 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. ################################################