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Hi Nat,
I've run into a similar problem when doing SHELXL refinement of
atomic resolution structures. So I would create the Rfree flags
using SHELXPro, and then convert THAT file into the MTZ format using
various2mtz, and keep the existing Rfree flags. I *think* the flags
survive the change of the indexing convention... I could be wrong.
(Of course, this approach requires a certain amount of foreknowlege
about future SHELXL use.)
Hope this helps,
Art
On Nov 27, 2006, at 12:59 PM, Nat Echols wrote:
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a file containing
h k l I(+)
-h -k -l I(-)
That's what I meant. However, another reply suggested that the
intensities in the MTZ file wouldn't be the same if they'd been run
through TRUNCATE, as these were. I don't know enough about data
processing to understand why.
It would actually be trivial to convert from the scalepack file to
SHELX format. What I'm more concerned with is this: how do
indexing conventions change between formats? I've done this before
in P63 and P212121 and the reflection list in the MTZ file is not
the same as in the scalepack file. As a result, I have no idea how
to synchronize the Rfree flags.
thanks,
Nat
