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Re: S value outside range



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klaas@ultr.vub.ac.be wrote:
> 
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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..

  Eleanor Dodson

You could probably get it fixed by running the uniqueify script - that
adds on a smidgeon to resolution at one stage.