NRG-CING

NRG-CING integrates remediated NMR restraint data, BioMagResBank chemical shifts, and CING-derived validation reports to validate and improve macromolecular NMR ensembles derived from the Protein Data Bank (PDB).

Key Features:

• Integration of diverse data sources: Combines remediated restraint information from the NMR Restraints Grid (NRG), chemical shift values from the BioMagResBank, and structural validation reports from the Common Interface for NMR Structure Generation (CING).
• Remediated NMR experimental datasets: Incorporates remediated restraint records to standardize experimental NMR inputs used in structure validation.
• Automated validation pipeline: Executes a production pipeline comprising eleven programs to identify inconsistencies between macromolecular coordinates and experimental NMR data and to generate validation reports for each entry.
• Regular updates: Maintains a weekly update cadence to integrate newly processed PDB entries and associated experimental data.

Scientific Applications:

• Structure recalculation: Provides integrated restraint and chemical shift data to support more accurate recalculation of macromolecular NMR structures.
• Inconsistency identification and correction: Detects discrepancies between coordinates and experimental NMR data to facilitate identification and rectification of errors in deposited datasets.
• Longitudinal quality assessment: Enables ongoing quality assessment of NMR-derived structures by comparing validation reports and remediated datasets over time.

Methodology:

Standardizes and integrates diverse NMR data formats to resolve syntactic and semantic heterogeneity, incorporates remediated restraints and BioMagResBank chemical shifts, and runs an automated production pipeline of eleven programs that compares coordinates against experimental NMR data and produces CING-based validation reports.