AQUA AND PROCHECK-NMR - PROGRAMS FOR CHECKING THE QUALITY OF PROTEIN STRUCTURES SOLVED BY NMR

The AQUA and PROCHECK-NMR programs provide a means of validating the g eometry and restraint violations of an ensemble of protein structures solved by solution NMR. The outputs include a detailed breakdown of th e restraint violations, a number of plots in PostScript format and sum mary statistics. These various analyses indicate both the degree of ag reement of the model structures with the experimental data, and the qu ality of their geometrical properties. They are intended to be of use both to support ongoing NMR structure determination and in the validat ion of the final results.