Assign LABI I(+)= etc I(-) etc
OUTP SHELX
and I think you get what you want..
Eleanor
Nat Echols wrote:
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.ccp4.ac.uk ***
>
>
>
> A coworker recently solved a structure at high resolution with
> multiple anomalous scatterers bound. He'll be using SHELXL
> eventually, and we'd like to try incorporating the anomalous
> differences (especially since he'll be refining against intensities).
> I understand how to do this from the perspective of SHELXL, but I
> don't know how to make a reflections file from what we have now. The
> MTZ file (from HKL2000->scalepack2mtz) has the columns I(+) SIGI(+)
> I(-) SIGI(-); how do I go from this to an "unmerged" set of
> reflections using mtz2various? Space group is P212121, if that matters.
>
> thanks,
> Nat
>
>
|