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 > [EMAIL PROTECTED] > http://www.br.caltech.edu/cmclab -- Tim Grune Australian Synchrotron 800 Blackburn Road Clayton, VIC 3168 Australia
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