Re: [ccp4bb]: rearranging columns - part II

[Randy Read <rjr27@cam.ac.uk>]

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On Monday 25 November 2002 10:54, Fred Berkovitch wrote:
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> 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.

Bart Hazes' sftools program will allow you to do this kind of thing, and lots 
of other useful manipulations, very easily, at least if you run it from the 
command line.

-- 

Randy J. Read
Department of Haematology, University of Cambridge
Cambridge Institute for Medical Research      Tel: + 44 1223 336500
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