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Hi,
when using scala, I think, you have to use the option 'output polish
umerged' to create a .sca-file which you can read into xprep.
You could also use 'mtz2sca', a small utility we often use. You find it at
http://www.runnwerth.net/~tg/mtz2sca/mtz2sca.php
Your mtz-file has to contain unmerged, data,too, of course.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Sun, 26 Nov 2006, 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
