Re: [ccp4bb] shelx HKLF4 to mtz conversion?

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: shelx HKLF4 to mtz conversion?
From: Tim Grune tim {- dot -} grune {- at -} SYNCHROTRON {- dot -} VIC {- dot -} GOV {- dot -} AU
Date: 2007-07-10

You can use f2mtz with the format identifier to convert the file:
8< snip---------> script start <--------------
#/bin/bash
f2mtz hklin yourshelxfile.hkl hklout yourmtzfile.mtz << eof
cell "you cell dimensions"
symm "your space group"
format '(3F4.0,2F8.2,F4.0)'
ctypout H H H J Q R
LABOUT H K L Intensity stddevIntensity freeR
end
eof
--------------->script end <-----------snap >8

The important bits are the format line and the ctypout line, and you have to
add your cell and symmetry.

That can probably even be done through the gui, but a script is simpler (to
me, anyway).

Hope this helps, Tim

On Wednesday 11 July 2007 09:29, Leonard Thomas wrote:
> I have a Shelx HKLF4 formated reflection file that I would like to
> convert to a mtz file. The primary reason is to transfer the freeR
> set. I found a couple of convoluted ways of converting the
> reflection data, but no real way of getting the freeR set to transfer.
>
> Any suggestions?
>
> Cheers
>
>
> Leonard M. Thomas Ph.D.
> Director, Macromolecular Crystallography Laboratory
> Howard Hughes Medical Institute
> California Institute of Technology
> Division of Biology
> 1200 E. California Blvd. MC 114-96
> Pasadena, CA 91125
> 626-395-2453
> thomasle@caltech.edu
> http://www.br.caltech.edu/cmclab

--
Tim Grune
Australian Synchrotron
800 Blackburn Road
Clayton, VIC 3168
Australia

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Postdoctoral Fellow position
From: Stewart Turley turley {- at -} U {- dot -} WASHINGTON {- dot -} EDU
Date: 2007-07-10

Next message:
Subject: Re: Pymol, labels, maps
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-07-11