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 <[log in to unmask]> 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