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Re: [ccp4bb]: rearranging columns - part II



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Hi,
if you feel more confident with Scalepack data, you can use mtz2various to
convert your mtz-file into scalepack-format. You'll have to run it
once for each wavelength to separate the three different wavelenghts into
three different files specifying which columns you want with the LABIN
keyword.

According to the SOLVE html-page you quoted it should read the
mtz-file independent of column order since it uses the LABIN keyword.
What does Solve complain about , can you send the corresponding lines from
the output and maybe the bottom lines of an 'mtzdmp' of your mtz-file
containing your labels?
What about spelling mistakes? I assume, the labels in the MTZ-file are
case sensitive.
>From your description it seems more like a problem with the
solve-keywords than of the mtz-file.
Tim

--
Tim Gruene, grune@embl-grenoble.fr
EMBL Outstation Grenoble
6 Rue Jules Horowitz
BP 181
F-38042 Grenoble Cedex 9
France


On Mon, 25 Nov 2002, Fred Berkovitch wrote:

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> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> Dear All,
>
>  > Can someone please explain how I would use mtzutils (or any other program)
>  > to rearrange my columns? For instance, if column 1=H 2=K 3=L how could I
>  > rearrange them so that 1=L 2=K 3=H? If anyone has a script that does a
>  > similar re-arrangement, would you mind posting it? Thank you for your help.
>  >
>  > -Fred
>
> I posted this message because I would like to use SOLVE to phase my
> structure.  I already know the positions of my heavy atoms.  I have all of
> my data (3 wavelengths, from 2 isomorphous crystals) merged and scaled into
> one .mtz file, and when I give this to SOLVE, using LABIN to specify the f,
> sigf, dano, sigdano for each wavelength, SOLVE complains, saying that it
> wants f, sigf, dano, sigdano to be the first four columns in the .mtz
> file.  According to the  online manual,
> http://www.solve.lanl.gov/html_solve/manual/formats.html, SOLVE wants an
> ...mtz with ONLY f, sigf, dano, sigdano for each wavelength, and not anything
> else!  Somehow, this doesn't seem possible.
>
> I also have separate .mtz's for each wavelength.  In the past, I have used
> solve with scalepack output only, hence the difficulties with .mtz
> files.  Any help would be greatly appreciated.
>
> -Fred
>