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Automated structure determination with SOLVE

What you will need to input to SOLVE

To solve a structure automatically using SOLVE you need the following things:

• Your unit cell information and resolution.
• some raw datafiles in Scalepack or d*TREK or just a plain text format
• knowledge of what your heavy atoms are, and for MAD data, approximate values of the scattering factors (f' and f") at each wavelength. The best place to get these f' and f" numbers are from the beamline staff where you collected your data. If you have no other source of  f' and f" information, you can use tables of values, but this won't work as well.

How to run SOLVE

To run SOLVE, all you need to do is:

• Set the environmental variable CCP4_OPEN to UNKNOWN with the following command:
  • setenv CCP4_OPEN UNKNOWN
  • (You can do this in your .login_custom file if you like)
• Choose a sample control file, edit it to match your data, and run SOLVE with it.
• You can watch SOLVE run by looking at the end of the "solve.status" with "tail -30f solve.status". This file will tell you where to look if something got typed in wrong and it will keep you informed about the structure determination as it goes.
• After SOLVE finishes, have a look at how to interpret your SOLVE output.
• If SOLVE is looking through more solutions than you want it to, and you would like SOLVE to finish up as quickly as possible, use the solve.control file to tell SOLVE to finish up.
• You may want to look at the keywords that you can use to control how SOLVE carries out its search for solutions.
• Also have a look at what to do next such as the ways that you can try and get more solutions
• Have a look at how to pass your data on to other packages after SOLVE has finished.

If you want to run SOLVE more interactively or use it to do a host of other things such as peaksearches on maps, converting from binary to formatted files, or calculating coefficients for difference refinement, have a look at the table of contents for a list of things you can do.

You might want to try SOLVE out on some test data in your space group using the generate feature. This allows you to create a MAD or MIR dataset with any heavy atom sites you want and then run SOLVE on it. If you start with a PDB coordinate file, you can generate a dataset, solve it, and use "O" to display the NEWEZD electron density map that SOLVE creates along with the correct structure.