*** 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
