Eleanor is correct, if the intensities are (still) in the mtz file, they
should be good. The problems arises when you use TRUNCATE to turn them
into F and then the current MTZ2VARIOUS with the FSQUARED keyword to
square them again, this degrades sigI.
If you use XPREP to transfer the free R flags, it will take symmetry
equivalent reflections into account to synchronize the free R flags so
you don't have to worry about indexing conventions or reflection order,
at least when using SHELX.
George
Eleanor Dodson wrote:
Truncate does not change intensities, only amplitudes. (Why should it? )
Eleanor
The mtzvarious output will have what you want..
h k l I+
-h -k -l I-
Nat Echols wrote:
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
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
