Publikation:

Guidelines for the Simulations of Nitroxide X-Band cw EPR Spectra from Site-Directed Spin Labeling Experiments Using SimLabel

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Datum

2023

Autor:innen

Etienne, Emilien
Tamburrini, Ketty C.
Bonucci, Alessio
Mileo, Elisabetta
Martinho, Marlène
Belle, Valérie

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Open Access-Veröffentlichung
Open Access Gold
Core Facility der Universität Konstanz

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Published

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Molecules. MDPI. 2023, 28(3), 1348. eISSN 1420-3049. Available under: doi: 10.3390/molecules28031348

Zusammenfassung

Site-directed spin labeling (SDSL) combined with continuous wave electron paramagnetic resonance (cw EPR) spectroscopy is a powerful technique to reveal, at the local level, the dynamics of structural transitions in proteins. Here, we consider SDSL-EPR based on the selective grafting of a nitroxide on the protein under study, followed by X-band cw EPR analysis. To extract valuable quantitative information from SDSL-EPR spectra and thus give a reliable interpretation on biological system dynamics, a numerical simulation of the spectra is required. However, regardless of the numerical tool chosen to perform such simulations, the number of parameters is often too high to provide unambiguous results. In this study, we have chosen SimLabel to perform such simulations. SimLabel is a graphical user interface (GUI) of Matlab, using some functions of Easyspin. An exhaustive review of the parameters used in this GUI has enabled to define the adjustable parameters during the simulation fitting and to fix the others prior to the simulation fitting. Among them, some are set once and for all (gy, gz) and others are determined (Az, gx) thanks to a supplementary X-band spectrum recorded on a frozen solution. Finally, we propose guidelines to perform the simulation of X-band cw-EPR spectra of nitroxide labeled proteins at room temperature, with no need of uncommon higher frequency spectrometry and with the minimal number of variable parameters.

Zusammenfassung in einer weiteren Sprache

Fachgebiet (DDC)
570 Biowissenschaften, Biologie

Schlagwörter

EPR, ESR, site-directed spin labeling, simulation, nitroxide, EasySpin, SimLabel

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ISO 690ETIENNE, Emilien, Annalisa PIERRO, Ketty C. TAMBURRINI, Alessio BONUCCI, Elisabetta MILEO, Marlène MARTINHO, Valérie BELLE, 2023. Guidelines for the Simulations of Nitroxide X-Band cw EPR Spectra from Site-Directed Spin Labeling Experiments Using SimLabel. In: Molecules. MDPI. 2023, 28(3), 1348. eISSN 1420-3049. Available under: doi: 10.3390/molecules28031348
BibTex
@article{Etienne2023-01-31Guide-66091,
  year={2023},
  doi={10.3390/molecules28031348},
  title={Guidelines for the Simulations of Nitroxide X-Band cw EPR Spectra from Site-Directed Spin Labeling Experiments Using SimLabel},
  number={3},
  volume={28},
  journal={Molecules},
  author={Etienne, Emilien and Pierro, Annalisa and Tamburrini, Ketty C. and Bonucci, Alessio and Mileo, Elisabetta and Martinho, Marlène and Belle, Valérie},
  note={Article Number: 1348}
}
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