BusterOutputInterpretation

BUSTER Output Interpretation

1. Examine the standard output

• Always capture the standard output of refine or aB_autorefine to a log file. Look at the log file for
• WARNING messages
• rms bond and deviation
• Rwork and Rfree

• See page looking at refine log for details

2. reciprocal-space correlation coefficient plot

• The reciprocal-space correlation coefficient plots produced by BUSTER are useful for diagnosing larger-scale problems with your crystal and your input model.
• See BUSTER reciprocal-space correlation coefficient plot for details.

3. Rwork/Rfree vs cycle graph

At the end of a BUSTER refinement you will have a summary plot in

<outdir>/Plots/summary.png    # "refine ... -d <outdir>" command
<outdir>_summary.png          # "aB_autorefine ... -d <outdir>" command

4. visualise-geometry-coot

• this is a useful way of quickly launching coot to the view the results of a BUSTER refinement. The procedure is to run the following command:

       % visualise-geometry-coot refine.dir

• BUSTER produces geometry type screen output where the worst geometry restraints are listed in a text file. The files can be dug out the refine -d results directory but are long lists. visualise-geometry-coot takes this information and produces lists of the worst violators. You can click down the list and be taken in coot to the spot. coot can then be used to correct the model.
• In addition all the normal coot Validate options can be used.
• note that the script will work for running refine jobs after big cycle 1 is completed, presenting the model and maps from the last complete big cycle.