BUSTER Output Interpretation


Examine the refine log file

           % refine -p some.pdb -m other.mtz -d results.dir > refine.log
           % refine -p some.pdb -m other.mtz -d results.dir | tee refine.log
            % grep WARNING 1udt_refine.log
WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
WARNING:        12 bond lengths. Worst is    16.7 sigs     1.31 Angs A|1000:S10=O12 (VIA)
WARNING:        13 bond angles.  Worst is    16.5 sigs   105.07 degs A|1000:O11=S10=O12 (VIA)
WARNING:         2 idealD contacts. Worst     6.0 sigs     2.56 Angs A|677:SG=SG (CYS) symm: 1555=3556
WARNING:         1 Bcorrel.      Worst is     5.6 sigs    22.34 Angs**2 A|590:SD=CE (MET)

The output also reports "table 1" type information:

rms bond deviation should be in range 0.008 to 0.012 Å
rms angle deviation should be around 1.0 to 1.4 degrees
Rwork Rfree depends

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Page by Oliver Smart 07 Feb 2011. Any questions regarding our software or this wiki should be directed to buster-develop@globalphasing.com