Pulsed Electron Electron Double Resonance
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1 Pulsed Electron Electron Double Resonance (PELDOR oder DEER) T. F. Prisner Institute of Phys. & Theor. Chemistry Center of Biological Magnetic Resonance Goethe University Frankfurt Teaching / Biophysik-Kurs
2 Magnetic dipole-dipole interaction between two spin labels B 0 B 0
3 Magnetic dipole-dipole interaction between two spin labels B 0 B 0
4 Magnetic dipole-dipole interaction between two spin labels B 0 B 0
5 Magnetic dipole-dipole interaction between two spin labels B 0 B 0
6 Magnetic Dipol-Dipol Interaction leads to splitting B 0 Dipolar field of spin I at spin S leads to splitting of resonance line dip g g dip eff eff s I s I 3 3 rsi rsi 1 3cos 2 ( ) 1 3cos 2 ( ) Dipolar spitting depends on: g values orientation distance R
7 Frozen Sample with random orientation of molecules Dipolar Pake Pattern Width < MHz
8
9 Pulsed Electron Electron Double Resonance (PELDOR) 3-Pulse PELDOR Sequence t t T t Milov, Salikov, Shirov, Fiz.Tverd. Tela 23, 975 (1981) Milov, Ponomarev, Tsvetkov, Chem. Phys. Lett. 110, 67 (1984) DEER (Double Electron- Electron Resonance) Larsen, Singel, J. Chem. Phys. 98, (1993) 4-Pulse DEER Sequence Martin, Pannier, Diederich, Gramlich, Hubrich, Spiess, Angew. Chem. 37, 2833 (1998) Pannier, Veit, Godt, Jeschke, Spiess, J. Magn. Reson. 142, 331 (2000).
10 x O N How to define A and B spins? A B z y A (probe) spin: X parallel to magnetic field B 0 B (pump) spin: Z parallel to magnetic field and m I =0
11 PELDOR Data Analysis Norm. Echo Amp time [ s]
12 PELDOR Data Analysis Norm. Echo Amp time [ s] Norm. Echo Amp. V intra (t) time [ s]
13 PELDOR Data Analysis Norm. Echo Amp time [ s] Norm. Echo Amp. V intra (t) time [ s] Tikhonov Regularizatio n Distance r [nm]
14 Extraction of Distance Distribution Function Normalized Echo Amplitude Distance [nm] Tikhonov Regularization Probability P(R) Distance R [nm] t [ns] Fit of Pake-Patterns to Time trace Assumes R 0 P(R) 0, smooth function O N N O 1
15 Spin Labeling of Proteins Methanthiosulfonate: MTSL S SO 2 CH 3 S S Protein H 3 C H 3 C N CH 3 CH 3 + HS Protein H 3 C H 3 C N CH 3 CH 3 O O Auch: Gd-Komplexe als Spin Labels (Säure-Resistent für in-cell Anwendungen) Trityl-Radikale als Spin Label (eventuell für Experimente bei RT) Oder: Intrinsische Kofaktoren in Proteinen die sich reduzieren/oxidieren lassen oder per se paramagnetisch sind (Ni, Cu, Mn, FeS, heme, aminosäure radikale, Flavine...)
16 Spin labels for Nucleic Acids Joachim Engels (Uni Frankfurt) Snorri Sigurdsson (University of Iceland) G Rotate around triple bond Rigid in double stranded structures Nature Protocoll (2007) NAR (2007) Chem. Eur. J. (2014) All nucleotides in DNA and RNA can be spin-labeled Different degrees of rotational flexibility of spin label Different orientation with respect to nucleotide Synthesis with modified nucleobase Angewandte (2009) JACS (2011)
17 Incorporation of rigid spin label into NAs Snorri Sigurdsson (Rejkjavic) Rigid in double stranded DNA and RNA Determination of orientation between two spin labels Angewandte 2010
18 Multi-Frequency / Multi-Field PELDOR X-band G-band Mol. Phys. 2008, PCCP 2010 Simultaneous fit of all PELDOR traces
19 Investigation of dynamics of dsdna Dx 2 ~ L Stretching Bending Twisting
20 Models for conformational dynamics of dsdna Single molecule fluoreszenz Gore et al. Nature (2006) SAXSI Mathew-Fenn et al. Science (2008) PCA Grubmüller Bouvier & Grubmüller Biophys. J 93, 770 (2007) Modeling Becker et al. Science (2009)
21 Übersichtsartikel zu EPR: Vorlesungsskript Gunnar Jeschke (ETH Zürich / MPI Mainz) Jeschke/Schweiger Principles of Pulse EPR Oxford University Press Lund/Shiotani/Shimada Principles and Applicatons of EPR Spectroscopy Springer Übersichtsartikel zu PELDOR /DEER: Schiemann, O. and Prisner, T.F. (2007) Long-range distance determinations in biomacromolecules by EPR spectroscopy. Quarterly Review in Biophysics, 40, Jeschke, G. (2012) Annual Review of Physical Chemistry, 63, Übersichtsartikel zu PELDOR an RNA/DNA: EPR Spectroscopy (Topics in Current Chemistry 321, 2012) Springer Verlag RNA Structure and Folding (Biophysical Techniques and Prediction Methods) 2013 De Gruyter Verlag
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