Time domain simulation of Gd3+-Gd3+ distance measurements by EPR
Time domain simulation of Gd3+-Gd3+ distance measurements by EPR
Gd3+-based spin labels are useful as an alternative to nitroxides for intramolecular distance measurements at high fields in biological systems. However, double electron-electron resonance (DEER) measurements using model Gd3+ complexes featured a low modulation depth and an unexpected broadening of the distance distribution for short Gd3+-Gd3+ distances, when analysed using the software designed for S=1/2 pairs. It appears that these effects result from the different spectroscopic characteristics of Gd3+ – the high spin, the zero field splitting (ZFS), and the flip-flop terms in the dipolar Hamiltonian that are often ignored for spin-1/2 systems. An understanding of the factors affecting the modulation frequency and amplitude is essential for the correct analysis of Gd3+-Gd3+ DEER data and for the educated choice of experimental settings, such as Gd3+ spin label type and the pulse parameters.
Manukovsky, Nurit
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Feintuch, Akiva
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Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Goldfarb, Daniella
d2d34455-ec55-4630-bdbb-39b69a2373aa
Manukovsky, Nurit
c4a0c20b-4b12-4c7b-a721-7f2c66b23379
Feintuch, Akiva
56614176-bbd3-4bbf-a3d5-c5fd5671a39e
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Goldfarb, Daniella
d2d34455-ec55-4630-bdbb-39b69a2373aa
Manukovsky, Nurit, Feintuch, Akiva, Kuprov, Ilya and Goldfarb, Daniella
(2017)
Time domain simulation of Gd3+-Gd3+ distance measurements by EPR.
The Journal of Chemical Physics, 147 (4).
(doi:10.1063/1.4994084).
Abstract
Gd3+-based spin labels are useful as an alternative to nitroxides for intramolecular distance measurements at high fields in biological systems. However, double electron-electron resonance (DEER) measurements using model Gd3+ complexes featured a low modulation depth and an unexpected broadening of the distance distribution for short Gd3+-Gd3+ distances, when analysed using the software designed for S=1/2 pairs. It appears that these effects result from the different spectroscopic characteristics of Gd3+ – the high spin, the zero field splitting (ZFS), and the flip-flop terms in the dipolar Hamiltonian that are often ignored for spin-1/2 systems. An understanding of the factors affecting the modulation frequency and amplitude is essential for the correct analysis of Gd3+-Gd3+ DEER data and for the educated choice of experimental settings, such as Gd3+ spin label type and the pulse parameters.
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Accepted/In Press date: 3 July 2017
e-pub ahead of print date: 24 July 2017
Identifiers
Local EPrints ID: 412783
URI: http://eprints.soton.ac.uk/id/eprint/412783
ISSN: 0021-9606
PURE UUID: 72134c5a-9a66-4a3a-9e37-933c67973898
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Date deposited: 01 Aug 2017 16:31
Last modified: 16 Mar 2024 05:34
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Contributors
Author:
Nurit Manukovsky
Author:
Akiva Feintuch
Author:
Daniella Goldfarb
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