The I values output by TRUNCATE are usually not changed so as long as
they are kept in the output file you lose no information - the F values
are "truncated" since you cannot take the square root of a negative
intensity..
The change of index in going from the integrated h k l to one within
the expected asymmetric unit may well be different for SLALEPACK and for
the default mtz file, but it makes no difference to any crystallographic
calculation which equivalebt reflection is chosen. The FreeRflags will
not be changed of course.
eg if P63 the reflections ( h k l ) (k,-h-k, l) (-h-k,h,l) etc etc
are all equivalent but if one has a FreeRflag set to 0, then they all will.
Eleanor
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
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