Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules

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2021
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Schiemann, Olav
Heubach, Caspar A.
Mchaourab, Hassane S.
Prisner, Thomas F.
Bode, Bela Ernest
Bordignon, Enrica
Bennati, Marina
et al.
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Journal of the American Chemical Society. American Chemical Society. 2021, 143(43), pp. 17875-17890. ISSN 0002-7863. eISSN 1520-5126. Available under: doi: 10.1021/jacs.1c07371
Zusammenfassung

Distance distribution information obtained by pulsed dipolar EPR spectroscopy provides an important contribution to many studies in structural biology. Increasingly, such information is used in integrative structural modeling, where it delivers unique restraints on the width of conformational ensembles. In order to ensure reliability of the structural models and of biological conclusions, we herein define quality standards for sample preparation and characterization, for measurements of distributed dipole-dipole couplings between paramagnetic labels, for conversion of the primary time-domain data into distance distributions, for interpreting these distributions, and for reporting results. These guidelines are substantiated by a multi-laboratory benchmark study and by analysis of data sets with known distance distribution ground truth. The study and the guidelines focus on proteins labeled with nitroxides and on double electron-electron resonance (DEER aka PELDOR) measurements and provide suggestions on how to proceed analogously in other cases.

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ISO 690SCHIEMANN, Olav, Caspar A. HEUBACH, Mykhailo AZARKH, Malte DRESCHER, Hassane S. MCHAOURAB, Thomas F. PRISNER, Bela Ernest BODE, Enrica BORDIGNON, Marina BENNATI, Gunnar JESCHKE, 2021. Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules. In: Journal of the American Chemical Society. American Chemical Society. 2021, 143(43), pp. 17875-17890. ISSN 0002-7863. eISSN 1520-5126. Available under: doi: 10.1021/jacs.1c07371
BibTex
@article{Schiemann2021-11-03Bench-55964,
  year={2021},
  doi={10.1021/jacs.1c07371},
  title={Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules},
  number={43},
  volume={143},
  issn={0002-7863},
  journal={Journal of the American Chemical Society},
  pages={17875--17890},
  author={Schiemann, Olav and Heubach, Caspar A. and Azarkh, Mykhailo and Drescher, Malte and Mchaourab, Hassane S. and Prisner, Thomas F. and Bode, Bela Ernest and Bordignon, Enrica and Bennati, Marina and Jeschke, Gunnar}
}
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