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Re: S value outside range
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> Good afternoon,
> I have a reflection file converted fromm CNS-format (version 0.4) to mtz
> format using f2mtz and of course cad (asking it to sort H K L). Both
> programs seem to be happy. When I put this reflection file into restrain, I
> get the message
> *** Warning
> From LRREFF : S value outside range from header, reflection 0 0 24 S =D
> RESTRAIN: Corrupt MTZ file?
Check that your resolution range looks sensible..
But I have seen this happen when one reflection tips over the edge; in
fact the resolution range is written as a formatted record, and it can
mean that it is rounded down rather than up. And then one reflection can
lie outside the printed range. RESTRAIN needs to be more tolerant; the
MTZLIBS only issue a warning..
You could probably get it fixed by running the uniqueify script - that
adds on a smidgeon to resolution at one stage.