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How accurately defined are the overtone coefficients in Gd(III)-Gd(III) RIDME?

How accurately defined are the overtone coefficients in Gd(III)-Gd(III) RIDME?

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AZARKH, Mykhailo, Katharina KELLER, Mian QI, Adelheid GODT, Maxim YULIKOV, 2022. How accurately defined are the overtone coefficients in Gd(III)-Gd(III) RIDME?. In: Journal of Magnetic Resonance (JMR). Elsevier. 339, 107217. ISSN 1090-7807. eISSN 1096-0856. Available under: doi: 10.1016/j.jmr.2022.107217

@article{Azarkh2022-04-09accur-57704, title={How accurately defined are the overtone coefficients in Gd(III)-Gd(III) RIDME?}, year={2022}, doi={10.1016/j.jmr.2022.107217}, volume={339}, issn={1090-7807}, journal={Journal of Magnetic Resonance (JMR)}, author={Azarkh, Mykhailo and Keller, Katharina and Qi, Mian and Godt, Adelheid and Yulikov, Maxim}, note={Article Number: 107217} }

Relaxation-induced dipolar modulation enhancement (RIDME) is a pulse EPR technique that is particularly suitable to determine distances between paramagnetic centers with a broad EPR spectrum, e.g. metal-ion-based ones. As far as high-spin systems (S > ½) are concerned, the RIDME experiment provides not only the basic dipolar frequency but also its overtones, which complicates the determination of interspin distances. Here, we present and discuss in a step-by-step fashion an r.m.s.d.-based approach for the calibration of the overtone coefficients for a series of molecular rulers doubly labeled with Gd(III)-PyMTA tags. The constructed 2D total-penalty diagrams help revealing that there is no unique set of overtone coefficients but rather a certain pool, which can be used to extract distance distributions between high-spin paramagnetic centers, as determined from the RIDME experiment. This is of particular importance for comparing RIDME overtone calibration and distance distributions obtained in different labs. Keller, Katharina Qi, Mian 2022-05-31T09:52:54Z Godt, Adelheid 2022-05-31T09:52:54Z How accurately defined are the overtone coefficients in Gd(III)-Gd(III) RIDME? Qi, Mian Godt, Adelheid 2022-04-09 eng Keller, Katharina Azarkh, Mykhailo Azarkh, Mykhailo Yulikov, Maxim Attribution-NonCommercial-NoDerivatives 4.0 International Yulikov, Maxim

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