Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

eNORA2 Exact NOE Analysis Program

eNORA2 Exact NOE Analysis Program
Beat Vögeli, Roland Riek, Celestine N. Chi, Dean Strotz, Julien Orts
We have recently developed an NMR protocol to extract exact distances between nuclei in proteins from an exact interpretation of NOESY buildup intensities (eNOEs). This enabled us to calculate multistate structural ensembles that exhibit realistic spatial sampling and long-range correlations. Our initial studies were laborious and required a deep understanding of the underlying spin dynamics. Here, we present a MatLab package that integrates all data processing steps required to convert intensities of assigned peaks in NOESY series into upper and lower distance limits for structure calculation. Those steps include organization of the data in object format, extraction of autorelaxation and cross-relaxation rate constants by fitting of diagonal peak decays and cross peak buildups, validation of the data, correction for spin diffusion, graphical display of the results, and generation of distance limits in CYANA compatible format. The analysis may be carried out using a full relaxation matrix or a simplified “divide and conquer” approach that allows for partial deuteration of protons. As the program does not require expertise beyond that of standard resonance assignment/structure calculation, it is suitable for experts and nonexperts alike.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00436

DOI: 10.1021/acs.jctc.7b00436

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