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Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centres.

Alice M Bowen1, Michael W Jones2, Janet E Lovett3

  • 1Centre for Advanced Electron Spin Resonance, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK. Christiane.timmel@chem.ox.ac.uk and Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438, Frankfurt am Main, Germany.

Physical Chemistry Chemical Physics : PCCP
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Orientation-selective Double Electron-Electron Resonance (DEER) accurately determines copper ion distances and orientations. This study validates the method using protein and synthetic models, emphasizing the importance of flexibility in structural analysis.

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Area of Science:

  • Electron Paramagnetic Resonance Spectroscopy
  • Biophysical Chemistry
  • Computational Chemistry

Background:

  • Orientation-selective Double Electron-Electron Resonance (os DEER) is a powerful technique for measuring distances between electron spins.
  • Copper(II) ions are frequently studied using EPR spectroscopy due to their paramagnetic properties.

Purpose of the Study:

  • To assess the accuracy of orientation-selective DEER for determining the distance and relative orientation of two Cu(ii) ions.
  • To evaluate the impact of molecular flexibility on DEER measurements.
  • To validate computational methods for modeling DEER data.

Main Methods:

  • Performed orientation-selective DEER measurements on rigid and flexible molecules containing Cu(ii) ions.
  • Utilized a protein homo-dimer of copper amine oxidase as a rigid model system.
  • Synthesized porphyrin-based Cu(ii)-nitroxide and Cu(ii)-Cu(ii) model systems with varying flexibility.
  • Employed Density Functional Theory (DFT) to generate molecular conformers and simulate DEER data.

Main Results:

  • Experimental DEER data showed excellent agreement with simulations based on DFT-computed conformers.
  • The study demonstrated the capability of DEER to define the relative orientation of Cu(ii) ions.
  • The choice of parameterized structural model significantly impacts the simulation of experimental DEER data, especially for flexible systems.

Conclusions:

  • Orientation-selective DEER is a reliable method for characterizing the structure of systems with Cu(ii) ions.
  • Accurate modeling requires capturing the essential flexibility (rotational freedom) of the system.
  • The findings provide guidelines for selecting appropriate structural models in DEER analysis.