Re: [ccp4bb]: rearranging columns - part II

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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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.
> 
> -Fred


 Use mtzutils to extract what you need
mtzutils hklin1 allofit.mtz hklout some-of-it.mtz
incl  F_pk SIHF_pk DANO_pk SIGDANO_pk or whatever
and so on for each wave length..

 Elranor

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Eleanor J.Dodson, York Structural Biology Laboratory,
                  Chemistry Department, 
                  University of York, Y01 5DD Heslington, U.K.
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