Converting reflection data files to X-plor format

You already have a data set that you processed with either HKL (denzo/scalepack) or CrystalClear.  These software packages create a final merged reflection file in a particular format.

Scalepack produces a .sca file containing h, k, l, I, sigI in this format

    1
 -987
   171.840   171.840   144.569    90.000    90.000   120.000 p6522
   2   0   7  1567.4    89.6
   3  -1   7 10777.9   406.8

CrystalClear produces a file called ScalAveraged.ref that contains h, k, l, F, sigF in this formt:

3 2 0
nH
nK
nL
fIntensity
fSigmaI
    0    0    4 6236.28 210.267
    0    0    8 15244.0 511.983
    0    0   12 16403.7 553.906
    0    0   16 18400.3 625.093
    0    0   24 8.70230 26.6126
    1    0    2 3943.46 93.7949
    1    0    3 7814.01 150.633

Now, X-plor requires h, k, l, F, sigF like this

 INDE     6    0    0 FOBS=    57.366 SIGMA=     2.182
 INDE     7    0    0 FOBS=     5.814 SIGMA=     0.471
 INDE     8    0    0 FOBS=    25.496 SIGMA=     0.979
 INDE     9    0    0 FOBS=    15.720 SIGMA=     0.439
 INDE    10    0    0 FOBS=    17.299 SIGMA=     0.484
 

As you can see, we need to convert reflection files from one format to another.  Use this utility to convert your reflection file to X-plor format:

/du/bin/hkltools

hkltools will ask you some questions:

After the conversion open up the input and output files in nedit and examine them to make sure the program really worked.

Exercises

  1. What mathematical operation did hkltools apply to your data?
  2. Some reflections were lost in the conversion.  What do these lost reflections have in common?  Why were they discarded?