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In more detail : The data.hkl file

10 The file data.hkl is a free-format ASCII file containing h, k, l, F,$ \sigma$(F) for your unknown (target) crystal structure. Use all data to the resolution limit you want to work at (eg. 4Å). Do not use all your data to, say, 2Å with a large protein, unless you have plenty of physical memory and a year of CPU time to spare. Alternatively, you can place all your data in the data.hkl file, and then run the program with something like Qs -reso 20 4 -auto 3, where the -reso 20 4 flag defines resolution limits. If you work with the CCP4 suite of programs, the program you need is mtz2various (but mtzdump will also do). Your file should look like this :

  -23   1   9      329.80      3.55
  -23   1  11      190.39      4.39
  .................................



Footnotes

...P10
If you have a .mtz file containing just h, k, l, F,$ \sigma$(F), mtzdump is the easiest way to prepare the required file :
mtzdump hklin my.mtz > data.hkl
reso 20.0 4.0
nref 100000
go
Then, edit the file data.hkl with your favourite editor to remove the lines above and below the list of reflections.

next up previous contents
Next: In more detail : Up: A do-er's guide Previous: One or more copies   Contents
NMG, January 2005