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
>>
>>
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