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Issue 27, 2017
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Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(III)-based spin labels

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Abstract

Extraction of distance distributions between high-spin paramagnetic centers from relaxation induced dipolar modulation enhancement (RIDME) data is affected by the presence of overtones of dipolar frequencies. As previously proposed, we account for these overtones by using a modified kernel function in Tikhonov regularization analysis. This paper analyzes the performance of such an approach on a series of model compounds with the Gd(III)–PyMTA complex serving as paramagnetic high-spin label. We describe the calibration of the overtone coefficients for the RIDME kernel, demonstrate the accuracy of distance distributions obtained with this approach, and show that for our series of Gd-rulers RIDME technique provides more accurate distance distributions than Gd(III)–Gd(III) double electron–electron resonance (DEER). The analysis of RIDME data including harmonic overtones can be performed using the MATLAB-based program OvertoneAnalysis, which is available as open-source software from the web page of ETH Zurich. This approach opens a perspective for the routine use of the RIDME technique with high-spin labels in structural biology and structural studies of other soft matter.

Graphical abstract: Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(iii)-based spin labels

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Publication details

The article was received on 09 Mar 2017, accepted on 21 Jun 2017 and first published on 21 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP01524K
Citation: Phys. Chem. Chem. Phys., 2017,19, 17856-17876

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    Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(III)-based spin labels

    K. Keller, V. Mertens, M. Qi, A. I. Nalepa, A. Godt, A. Savitsky, G. Jeschke and M. Yulikov, Phys. Chem. Chem. Phys., 2017, 19, 17856
    DOI: 10.1039/C7CP01524K

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