Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics.

ABSTRACT: Given its ability to measure multicomponent distance distributions between electron-spin probes, double electron-electron resonance (DEER) spectroscopy has become a leading technique to assess the structural dynamics of biomolecules. However, methodologies to evaluate the statistical error of these distributions are not standard, often hampering a rigorous interpretation of the experimental results. Distance distributions are often determined from the experimental DEER data through a mathematical method known as Tikhonov regularization, but this approach makes rigorous error estimates difficult. Here, we build upon an alternative, model-based approach in which the distance probability distribution is represented as a sum of Gaussian components, and use propagation of errors to calculate an

SUBMITTER: Hustedt EJ 

PROVIDER: S-EPMC6170522 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature