[buster-discuss] Space Group No. 3: P121 or P 1 2 1 ?

[Andrew Sharff]

I suspect that at some point you ran ctruncate to generate this mtz
file. This is a known bug in the clipper libraries in the current CCP4
release.
It has been identified and hopefully should be corrected in the next
CCP4 release.

In the meantime, you should run the command:

echo "SYMM P21" | mtzutils hklin x.mtz hklout y.mtz

This will correct the space group info in the mtz file header.

Hope this helps

Andrew Sharff

Jose Artur Brito wrote:
> Dear All,
> I have a 1.95A resolution dataset that I want to refine with BUSTER.
> The thing is, when I try to run it the program ends with this message:
>
>
>    >>> mtzchk >>> Extracted from file 20112009/mtzchk.2.log :
>    >>> mtzchk >>>
>    >>> mtzchk >>> WARNING : unknown space group "P121" in MTZ header
>    >>> mtzchk >>>
>    >>> mtzchk >>> NOTE : although an output file name (with -o flag) was
>    >>> mtzchk >>>        given - triggering attempts to fix any occuring
>    >>> mtzchk >>>        problems - an error was encountered. Please
> try and
>    >>> mtzchk >>>        fix at least the last problem by hand.
>    >>> mtzchk >>>
>    >>> mtzchk >>> ERROR : [mtzchk-0019] unable to change space group from
>    >>> mtzchk >>>         "P121" to "P 1 2 1" - see above
>    >>> mtzchk >>>
>  
>  ERROR : [refine-0021] a check of the input MTZ file
>          (mergedMTZs_P2_scala1.mtz) gave an error -
>          even after we tried to fix it. For details see above
>          and 20112009/mtzchk.2.log. If you don't want to do
>          these checks (and want to use the MTZ file as it
>          is): please use the command-line option
>          UseMtzchk="no". You'd be doing this at your own risk
>          and don't recommend this!
>
>
> Where did I go wrong??
> Cheers,
> Jose
>
>
> -- 
> ____________________________________________
> José Artur Brito, B.Sc. (Eng.), PhD Student
>
> Membrane Protein Crystallography Lab
> Instituto de Tecnologia Química e Biológica
> Oeiras - Portugal
>
> Tel.: +351.21.446.97.61
> Fax:  +351.21.443.36.44
>
> E-mail: jbrito at itqb.unl.pt
> URL: http://xtal.itqb.unl.pt
>   
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*Dr. Andrew J. Sharff   D.Phil**
*Research Scientist / Software Developer
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