Geometric model-based fitting algorithm for orientation-selective PELDOR data

D. Abdullin, G. Hagelueken, R.I. Hunter, Graham Murray Smith, O. Schiemann

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

Pulsed electron–electron double resonance (PELDOR or DEER) spectroscopy is frequently used to determine distances between spin centres in biomacromolecular systems. Experiments where mutual orientations of the spin pair are selectively excited provide the so-called orientation-selective PELDOR data. This data is characterised by the orientation dependence of the modulation depth parameter and of the dipolar frequencies. This dependence has to be taken into account in the data analysis in order to extract distance distributions accurately from the experimental time traces. In this work, a fitting algorithm for such data analysis is discussed. The approach is tested on PELDOR data-sets from the literature and is compared with the previous results.
Original languageEnglish
Pages (from-to)544-560
JournalMolecular Physics
Volume113
Issue number6
DOIs
Publication statusPublished - 17 Sept 2014

Keywords

  • DEER
  • Spin labels
  • Metal centres
  • Simulations

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