Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

Dikanov, Sergei A.; Taguchi, Alexander T.

doi:10.1007/s00723-020-01246-6

Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

Journal Article · Sun Aug 30 00:00:00 EDT 2020 · Applied Magnetic Resonance

DOI:https://doi.org/10.1007/s00723-020-01246-6· OSTI ID:1776515

^[1]; Taguchi, Alexander T. ^[2]

Univ. of Illinois at Urbana-Champaign, IL (United States); University of Illinois at Urbana-Champaign
RubrYc, Inc., San Carlos, CA (United States)

HYSCORE, a variant of two-dimensional ESEEM spectroscopy, is currently one of the most effective tools in high-resolution solid-state EPR spectroscopy. Our systematic studies of hydrogen bonds with semiquinones in ¹⁵N-labeled proteins have previously provided us with an extensive collection of ¹⁵N HYSCORE spectra produced by N–H…O nitrogen donors. Examination of these spectra has indicated in several cases lineshape distortions not described by available theoretical models. We were able to explain all observed artificial phenomena in the ¹⁵N spectra of semiquinones considering a single mechanism—strain of the isotropic hyperfine interaction. In this review article, we introduce the HYSCORE experiment and the theoretical background for spectra of I = 1/2 nuclei in orientation-disordered samples. We then present a description of the observed lineshape distortions and an explanation of the hyperfine strain’s influence on the experimental spectra. In the final part of the article, we discuss (i) similar lineshape distortions found in previously published spectra from ¹⁵N, ²⁹Si, ³¹P, and ⁵⁷Fe nuclei that can be explained using the approach applied for the analysis of the ¹⁵N spectra of semiquinones, and (ii) a recently published analysis of 31P spectra with a different type of lineshape distortion based on a more sophisticated method, where the strength of anisotropic coupling is correlated with the sign and value of the isotropic constant in different conformations of a Cu(II) complex.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: FG02-08ER15960

OSTI ID:: 1776515

Journal Information:: Applied Magnetic Resonance, Journal Name: Applied Magnetic Resonance Journal Issue: 9-10 Vol. 51; ISSN 0937-9347

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

References (30)

Probing the Menasemiquinone Binding Mode to Nitrate Reductase A by Selective ² H and ¹⁵ N Labeling, HYSCORE Spectroscopy, and DFT Modeling Seif Eddine, Maryam; Biaso, Frédéric; Arias‐Cartin, Rodrigo ChemPhysChem, Vol. 18, Issue 19 https://doi.org/10.1002/cphc.201700571	journal	August 2017
Unraveling the Electronic Properties of the Photoinduced States of the H-Cluster in the [FeFe] Hydrogenase from D. desulfuricans Silakov, Alexey; Reijerse, Edward J.; Lubitz, Wolfgang European Journal of Inorganic Chemistry, Vol. 2011, Issue 7 https://doi.org/10.1002/ejic.201001080	journal	January 2011
Sum Combination Harmonics in Four-Pulse ESEEM Spectra. Study of the Ligand Geometry in Aqua-Vanadyl Complexes in Polycrystalline and Glass Matrices Tyryshkin, A. M.; Dikanov, S. A.; Goldfarb, D. Journal of Magnetic Resonance, Series A, Vol. 105, Issue 3 https://doi.org/10.1006/jmra.1993.1281	journal	December 1993
Cross-Peak Lineshape of Two-Dimensional ESEEM Spectra in Disordered S = 12, I = 12 Spin Systems Dikanov, S. A.; Bowman, M. K. Journal of Magnetic Resonance, Series A, Vol. 116, Issue 1 https://doi.org/10.1006/jmra.1995.1199	journal	September 1995
Intensity of Cross-Peaks in Hyscore Spectra of S = 1/2, I = 1/2 Spin Systems Dikanov, Sergei A.; Tyryshkin, Alexei M.; Bowman, Michael K. Journal of Magnetic Resonance, Vol. 144, Issue 2 https://doi.org/10.1006/jmre.2000.2055	journal	June 2000
Continuous Wave and Pulse EPR Characterization of Open-Shell Ti3+ Ions Generated in Hybrid SiO2–TiO2 Monoliths Morra, Elena; Budnyk, Andriy; Damin, Alessandro Topics in Catalysis, Vol. 61, Issue 14 https://doi.org/10.1007/s11244-018-1037-8	journal	August 2018
Hyperfine sublevel correlation (hyscore) spectroscopy: a 2D ESR investigation of the squaric acid radical Höfer, P.; Grupp, A.; Nebenführ, H. Chemical Physics Letters, Vol. 132, Issue 3 https://doi.org/10.1016/0009-2614(86)80124-5	journal	December 1986
Plasticity in the High Affinity Menaquinone Binding Site of the Cytochrome aa ₃ -600 Menaquinol Oxidase from Bacillus subtilis Yi, Sophia M.; Taguchi, Alexander T.; Samoilova, Rimma I. Biochemistry, Vol. 54, Issue 32 https://doi.org/10.1021/acs.biochem.5b00528	journal	August 2015
The Ubiquinol Binding Site of Cytochrome bo ₃ from Escherichia coli Accommodates Menaquinone and Stabilizes a Functional Menasemiquinone Ding, Ziqiao; Sun, Chang; Yi, Sophia M. Biochemistry, Vol. 58, Issue 45 https://doi.org/10.1021/acs.biochem.9b00750	journal	October 2019
Unusual ³¹ P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy Stamos, Nikolaos-Angelos; Ferentinos, Eleftherios; Chrysina, Maria Inorganic Chemistry, Vol. 59, Issue 6 https://doi.org/10.1021/acs.inorgchem.9b03237	journal	February 2020
Determination of the Complete Spin Density Distribution in ¹³ C-Labeled Protein-Bound Radical Intermediates Using Advanced 2D Electron Paramagnetic Resonance Spectroscopy and Density Functional Theory Taguchi, Alexander T.; O’Malley, Patrick J.; Wraight, Colin A. The Journal of Physical Chemistry B, Vol. 121, Issue 44 https://doi.org/10.1021/acs.jpcb.7b10036	journal	October 2017
Two-Dimensional Pulsed EPR Resolves Hyperfine Coupling Strain in Nitrogen Hydrogen Bond Donors of Semiquinone Intermediates Dikanov, Sergei A.; Taguchi, Alexander T. The Journal of Physical Chemistry B, Vol. 122, Issue 20 https://doi.org/10.1021/acs.jpcb.8b02511	journal	April 2018
Regulation of the Primary Quinone Binding Conformation by the H Subunit in Reaction Centers from Rhodobacter sphaeroides Sun, Chang; Taguchi, Alexander T.; Beal, Nathan J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 22 https://doi.org/10.1021/acs.jpclett.5b01851	journal	October 2015
Interactions of Intermediate Semiquinone with Surrounding Protein Residues at the Q _H Site of Wild-Type and D75H Mutant Cytochrome bo ₃ from Escherichia coli Lin, Myat T.; Baldansuren, Amgalanbaatar; Hart, Richard Biochemistry, Vol. 51, Issue 18 https://doi.org/10.1021/bi300151q	journal	April 2012
Binding Sites for Mg(II) in H ⁺ -ATPase from Bacillus PS3 and in the α ₃ β ₃ γ Subcomplex Studied by One-Dimensional ESEEM and Two-Dimensional HYSCORE Spectroscopy of Oxovanadium(IV) Complexes: A Possible Role for β-His-324 Buy, Clotilde; Matsui, Tadashi; Andrianambinintsoa, Sandra Biochemistry, Vol. 35, Issue 45 https://doi.org/10.1021/bi961811b	journal	January 1996
Two-dimensional Fourier transform of electron spin echo envelope modulation. An alternative for ENDOR Merks, R. P. J.; De Beer, R. The Journal of Physical Chemistry, Vol. 83, Issue 26 https://doi.org/10.1021/j100489a003	journal	December 1979
Two-Dimensional (2D) Pulsed Electron Paramagnetic Resonance Study of VO ²⁺ −Triphosphate Interactions: Evidence for Tridentate Triphosphate Coordination, and Relevance To Bone Uptake and Insulin Enhancement by Vanadium Pharmaceuticals Dikanov, Sergei A.; Liboiron, Barry D.; Orvig, Chris Journal of the American Chemical Society, Vol. 124, Issue 12 https://doi.org/10.1021/ja011104s	journal	March 2002
The Electronic Structure of the H-Cluster in the [FeFe]-Hydrogenase from Desulfovibrio desulfuricans : A Q-band ⁵⁷ Fe-ENDOR and HYSCORE Study Silakov, Alexey; Reijerse, Eduard J.; Albracht, Simon P. J. Journal of the American Chemical Society, Vol. 129, Issue 37 https://doi.org/10.1021/ja072592s	journal	September 2007
HYSCORE Evidence That Endogenous Mena- and Ubisemiquinone Bind at the Same Q Site (Q _D ) of Escherichia coli Nitrate Reductase A Arias-Cartin, Rodrigo; Lyubenova, Sevdalina; Ceccaldi, Pierre Journal of the American Chemical Society, Vol. 132, Issue 17 https://doi.org/10.1021/ja1009234	journal	April 2010
Hydrogen Bonds between Nitrogen Donors and the Semiquinone in the Q _B Site of Bacterial Reaction Centers Martin, Erik; Samoilova, Rimma I.; Narasimhulu, Kupala V. Journal of the American Chemical Society, Vol. 132, Issue 33 https://doi.org/10.1021/ja104134e	journal	August 2010
Advanced Electron Paramagnetic Resonance and Density Functional Theory Study of a {2Fe3S} Cluster Mimicking the Active Site of [FeFe] Hydrogenase Silakov, Alexey; Shaw, Jennifer L.; Reijerse, Eduard J. Journal of the American Chemical Society, Vol. 132, Issue 49 https://doi.org/10.1021/ja107793e	journal	December 2010
In Vivo Electron Spin−Echo Envelope Modulation (ESEEM) Spectroscopy: First Observation of Vanadyl Coordination to Phosphate in Bone Dikanov, Sergei A.; Liboiron, Barry D.; Thompson, Katherine H. Journal of the American Chemical Society, Vol. 121, Issue 47 https://doi.org/10.1021/ja991567m	journal	November 1999
Nuclear Hyperfine and Quadrupole Tensor Characterization of the Nitrogen Hydrogen Bond Donors to the Semiquinone of the Q _B Site in Bacterial Reaction Centers: A Combined X- and S-Band ^14,15 N ESEEM and DFT Study Taguchi, Alexander T.; O’Malley, Patrick J.; Wraight, Colin A. The Journal of Physical Chemistry B, Vol. 118, Issue 6 https://doi.org/10.1021/jp411023k	journal	January 2014
Hyperfine and Nuclear Quadrupole Tensors of Nitrogen Donors in the Q _A Site of Bacterial Reaction Centers: Correlation of the Histidine N _δ Tensors with Hydrogen Bond Strength Taguchi, Alexander T.; O’Malley, Patrick J.; Wraight, Colin A. The Journal of Physical Chemistry B, Vol. 118, Issue 31 https://doi.org/10.1021/jp5051029	journal	July 2014
A HYSCORE investigation of bimetallic titanium–vanadium microporous catalysts: elucidating the nature of the active sites Maurelli, Sara; Chiesa, Mario; Giamello, Elio Chemical Communications, Vol. 48, Issue 69 https://doi.org/10.1039/c2cc33997h	journal	January 2012
The interpretation of molecular magnetic hyperfine interactions Fitzpatrick, James A. J.; Manby, Frederick R.; Western, Colin M. The Journal of Chemical Physics, Vol. 122, Issue 8 https://doi.org/10.1063/1.1851501	journal	February 2005
Broadening by strains of lines in the g ‐parallel region of Cu ²⁺ EPR spectra Froncisz, W.; Hyde, James S. The Journal of Chemical Physics, Vol. 73, Issue 7 https://doi.org/10.1063/1.440548	journal	October 1980
Characterization of the Semiquinone Radical Stabilized by the Cytochrome aa3-600 Menaquinol Oxidase of Bacillus subtilis Yi, Sophia M.; Narasimhulu, Kuppala V.; Samoilova, Rimma I. Journal of Biological Chemistry, Vol. 285, Issue 24 https://doi.org/10.1074/jbc.M110.116186	journal	June 2010
Hydrogen Bonds between Nitrogen Donors and the Semiquinone in the Qi-site of the bc1 Complex Dikanov, Sergei A.; Holland, J. Todd; Endeward, Burkhard Journal of Biological Chemistry, Vol. 282, Issue 35 https://doi.org/10.1074/jbc.M702333200	journal	August 2007
VO ²⁺ –hydroxyapatite complexes as models for vanadyl coordination to phosphate in bone Dikanov, Sergei A.; Liboiron, Barry D.; Orvig, Chris Molecular Physics, Vol. 111, Issue 18-19 https://doi.org/10.1080/00268976.2013.796412	journal	May 2013

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Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

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