eNORA2 Exact NOE Analysis Program

Author(s)

D. Strotz, J. Orts, C. N. Chi, R. Riek, B. Vogeli

Abstract

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.

Organisation(s)

External organisation(s)

Eidgenössische Technische Hochschule Zürich, Uppsala University, University of Colorado, Denver

Journal

Journal of Chemical Theory and Computation

Volume

13

Pages

4336-4346

No. of pages

11

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.7b00436

Publication date

09-2017

Peer reviewed

Yes

Austrian Fields of Science 2012

106006 Biophysics, 106002 Biochemistry

Keywords

ASJC Scopus subject areas

Computer Science Applications, Physical and Theoretical Chemistry

Portal url

https://ucris.univie.ac.at/portal/en/publications/enora2-exact-noe-analysis-program(08f7a68d-51a6-448b-9cff-a876ae66cb4b).html