PROCHECK

PROCHECK assesses and validates the stereochemical quality of protein structures.

Key Features:

• Stereochemical quality assessment: Evaluates stereochemical parameters of protein structures.
• Restraint violation analysis: Provides detailed breakdowns of restraint violations.
• PostScript plots: Generates multiple PostScript plots evaluating overall and residue-by-residue geometry.
• PROCHECK-NMR: Validates structures determined by solution NMR by evaluating agreement between model structures and experimental data and identifying restraint violations within ensembles.
• AQUA: Provides additional geometry and restraint-compliance analyses and summary statistics for NMR-solved protein ensembles.
• Summary statistics and detailed analyses: Computes summary statistics and detailed analyses to quantify agreement with experimental observations.

Scientific Applications:

• Validation of NMR-derived structures: Validates solution NMR structures by checking stereochemistry and restraint compliance.
• Ensemble analysis: Identifies restraint violations within ensembles of model structures.
• Model-to-experiment agreement assessment: Evaluates agreement between model structures and experimental NMR data.
• Geometry assessment: Assesses overall and residue-by-residue geometry to support structure refinement and final verification.

Methodology:

Generates detailed breakdowns of restraint violations and summary statistics, produces multiple PostScript plots of overall and residue-by-residue geometry, and compares model structures to experimental NMR data to identify restraint violations within ensembles.