Recommendations of the wwPDB NMR Validation Task Force

As methods for analysis of biomolecular structure and dynamics using nuclear magnetic resonance spectroscopy (NMR) continue to advance, the resulting 3D structures, chemical shifts, and other NMR data are broadly impacting biology, chemistry, and medicine. Structure model assessment is a critical area of NMR methods development, and is an essential component of the process of making these structures accessible and useful to the wider scientific community. For these reasons, the Worldwide Protein Data Bank (wwPDB) has convened an NMR Validation Task Force (NMR-VTF) to work with wwPDB partners in developing metrics and policies for biomolecular NMR data harvesting, structure representation, and structure quality assessment. This paper summarizes the recommendations of the NMR-VTF, and lays the groundwork for future work in developing standards and metrics for biomolecular NMR structure quality assessment. •Well-developed methods can form a basis for standardized NMR structure assessment•Tools for validation of X-ray crystal structures are appropriate for NMR structures•NMR structure validation is generally applicable only to “well-defined” regions•Further research is required to address key issues of NMR structure validation As analyses of biomolecular structure and dynamics by nuclear magnetic resonance (NMR) spectroscopy continue to advance, the resulting structures have a broad impact. Montelione et al. summarize recommendations for developing metrics and policies for biomolecular NMR structure representation and validation.