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How to Convert CNS to MTZ

If you are a scientist working with crystals, different analysis methods may give different results. Different pieces of software are more suited for the analysis of one type of result than another. You can use the programs like CNS -- Crystallography and NMR System -- or Collaborative Computing Project number 4 (CCP4) for the analysis of the data from different methods of crystal analysis. However, the programs store the data in different formats, so you will need to convert from one to the other.

Instructions

- 1
  Install the CCP4 software on your computer.
- 2
  Open the CCP4 software package using the command line window of the operating system.
- 3
  Save the following PERL script as a file named cnshkl.pl:
  
  #!/usr/bin/perl
  
  until(($_=<>)=~/\binde/i){}
  
  do{s/\b[a-z]\S*\s*//gi;print}while(<>);
- 4
  Type "cnshkl.pl in.hkl > out.hkl" at the command line -- "in" should be replaced by the file name you wish to clean up and "out" with the name you want to give the result file. Press "Return" to run the Perl script.
- 5
  Type "f2mtz hklin foo.hkl hklout foo.mtz" at the command line, then press "Return" -- "foo" should be replaced with the input file name, i.e. the result of the previous step.

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