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  Precision DEER Distances from Spin-Label Ensemble Refinement

Reichel, K., Stelzl, L. S., Köfinger, J., & Hummer, G. (2018). Precision DEER Distances from Spin-Label Ensemble Refinement. The Journal of Physical Chemistry Letters, 9(18), 5748-5752. doi:10.1021/acs.jpclett.8b02439.

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 Creators:
Reichel, Katrin1, Author           
Stelzl, Lukas S.1, Author           
Köfinger, Jürgen1, Author           
Hummer, Gerhard1, 2, Author                 
Affiliations:
1Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society, ou_2068292              
2Institute of Biophysics, Goethe University, Frankfurt am Main, Germany, ou_persistent22              

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 Abstract: Double electron-electron resonance (DEER) experiments probe nanometer-scale distances in spin-labeled proteins and nucleic acids. Rotamer libraries of the covalently attached spin-labels help reduce position uncertainties. Here we show that rotamer reweighting is essential for precision distance measurements, making it possible to resolve Ångstrom-scale domain motions. We analyze extensive DEER measurements on the three N-terminal polypeptide transport-associated (POTRA) domains of the outer membrane protein Omp85. Using the "Bayesian inference of ensembles" maximum-entropy method, we extract rotamer weights from the DEER measurements. Small weight changes suffice to eliminate otherwise significant discrepancies between experiments and model and unmask 1-3 Å domain motions relative to the crystal structure. Rotamer-weight refinement is a simple yet powerful tool for precision distance measurements that should be broadly applicable to label-based measurements including DEER, paramagnetic relaxation enhancement, and fluorescence resonance energy transfer (FRET).

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Language(s): eng - English
 Dates: 2018-08-082018-09-132018-09-132018-10-04
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.8b02439
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 9 (18) Sequence Number: - Start / End Page: 5748 - 5752 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185