Sorry - my bad memory and mis-reading the manual... Harry -- Dr Harry Powell Chairman of European Crystallographic Association SIG9 (Crystallographic Computing)
> On 10 Jan 2018, at 21:30, Phil Evans <[email protected]> wrote: > > 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
