Do you mean "unmerged"
or
a file containing
h k l I(+)
-h -k -l I(-)
You can generate the second from MTZ"VARIOUS by assigning I+ and I-
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
begin:vcard
fn:Eleanor Dodson
n:Dodson;Eleanor
email;internet:[EMAIL PROTECTED]
tel;work:+44 (0) 1904 328259
tel;fax:+44 (0) 1904 328266
tel;home:+44 (0) 1904 424449
version:2.1
end:vcard
