Assign LABI I(+)= etc I(-) etc
OUTP SHELX
and I think you get what you want..
Eleanor
Nat Echols wrote:
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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
