I don’t think Pointless can (or should) read .x files - they have to go into scalepack as that sorts out various things in the data. Pointless can read unmerged .sca files from scalepack, but they can’t be (properly) scaled in Aimless
Phil > On 10 Jan 2018, at 21:11, CCP4BB > <[email protected]> wrote: > > Hi Peter > > No, don't bother scaling in hkl2000. > > Just take the .x files and read them into Pointless directly - it should > auto-detect the file type and any output reflection file from it will be in > MTZ format. Then Aimless can do the scaling. > > See the manual, e.g. > > https://www.mrc-lmb.cam.ac.uk/harry/pre/pointless.html > > for details. > > You should be able to do this in ccp4i2 as well. > > If you use the already merged reflections for reindexing, there's a chance > that reflections that are not equivalent will have been merged. > > Harry > -- > Dr Harry Powell > Chairman of European Crystallographic Association SIG9 (Crystallographic > Computing) > > On 10 Jan 2018, at 18:58, Peter Hsu <[email protected]> wrote: > >> Just to be absolutely clear about my approach to doing this, I should scale >> in HKL2000 as an unmerged set, and then take the unmerged scalepack, convert >> to mtz and run through pointless? >> >> Also, would taking my current mtz (which is a merged dataset) work using the >> reindex program in CCP4? Are there any pitfalls I need to be aware of? >> >> Apologies for the ignorance. >> >> Thanks, >> Peter
