(final figure relating observed error to error detection function.)A variety of criteria were tested for identifying errors in protein crystal coordinates. Statistical analysis was based on comparisons of a highly refined crystal structure and several preliminary models derived from molecular replacement. A protocol employing temperature factors, real-space fit residuals, geometric strains, dihedral angles, and shifts from the previous refinement cycle is developed. These results are generally applicable to the detection of errors in partially refined protein crystal structures.
(final figure relating observed error to error detection function.)