Assessment of quality of derived macromolecular structures.

摘要: Publisher Summary This chapter discusses assessment of quality derived macromolecular structures. Qualitatively, a structure is certainly good if it allows one to deduce the way molecule operates. However, some insight can often be readily from NMR spectral data without recourse relatively troublesome task “determining structure.” The used determine structures have always included interproton distance related two-dimensional (2D) NOE or possibly (rotating-flame Overhauser effect spectroscopy) cross-peak intensities. sometimes augmented by torsion angle-related scalar coupling-based spectra. Typically, distances are estimated 2D spectra along with an estimate upper and lower bounds each distances. factors that may affect protein using data. Some these depend on molecular features, structural information extracted data, methods employed experimental information.