CASD-NMR: critical assessment of automated structure determination by NMR

Abstract

NMR spectroscopy is currently the only technique for determining the solution structure of biological macromolecules. This typically requires both the assignment of resonances and a labor-intensive analysis of multidimensional nuclear Overhauser effect spectroscopy (NOESY) spectra, in which peaks are matched to assigned resonances. Software tools that fully automate the NOESY assignment and the structure calculation steps have the potential to boost the efficiency, reproducibility and reliability of NMR structures.