Direct determination of a molecular torsional angle by solid-state NMR

Feng, Xiaolong; Lee, Y.K.; Sandström, Dick; Edén, Mattias; Maisel, Heidi E.; Sebald, Angelika; Levitt, Malcolm H.

doi:10.1016/0009-2614(96)00558-1

Cited by 192 publications

(222 citation statements)

References 23 publications

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“…A more sophisticated and potentially more powerful approach is to use a class of solid state NMR techniques that are collectively called "tensor correlation methods" Chan and Tycko, 2003;Costa et al, 1997a;Costa et al, 1997b;Dabbagh et al, 1994;Feng et al, 1997;Feng et al, 1996;Ishii et al, 1996;McDermott et al, 1994;Reif et al, 2000;SchmidtRohr, 1996a;SchmidtRohr, 1996b;Takegoshi et al, 2000;Tycko and Dabbagh, 1991;Weliky et al, 1993;Weliky and Tycko, 1996). These techniques provide quantitative constraints on the relative orientations of pairs of chemical bonds (e.g., the relative orientation of a 15 N-H bond and a 13 C α -H bond within one residue, which depends on the backbone ϕ torsion angle for this residue) or pairs of functional groups (e.g., the relative orientation of sequential 13 C-labeled backbone carbonyl sites, which depends on the backbone ϕ and ψ torsion angles between the labeled sites).…”

Section: Determination Of Secondary Structurementioning

confidence: 99%

Characterization of Amyloid Structures at the Molecular Level by Solid State Nuclear Magnetic Resonance Spectroscopy

Tycko¹

2006

Methods in Enzymology

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Solid state nuclear magnetic resonance (NMR) spectroscopy is particularly useful in structural studies of amyloid fibrils because solid state NMR techniques have unique capabilities as site-specific, molecular-level structural probes of noncrystalline materials. These techniques provide experimental data that strongly constrain the secondary, tertiary, and quaternary structures of amyloid fibrils, permitting the development of experimentally-based structural models. Examples of techniques that are applicable to amyloid samples prepared with isotopic labeling of specific sites and to samples prepared with uniform isotopic labeling of selected residues are presented, illustrating the utility of the various techniques and labeling schemes. Information regarding the preparation of amyloid samples for solid state NMR measurements is also included.

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Section: Determination Of Secondary Structurementioning

confidence: 99%

Characterization of Amyloid Structures at the Molecular Level by Solid State Nuclear Magnetic Resonance Spectroscopy

Tycko¹

2006

Methods in Enzymology

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“…In particular, some of the most important and successful applications of symmetry-based sequences have involved double-quantum (DQ) homonuclear dipolar recoupling. These applications include two-dimensional DQ correlation spectroscopy [4,9,10,14,22,23,33], high-order multiple-quantum excitation in solids [13,15,36,41,42], and the estimation of internuclear distances [26,39], torsional angles [3,5,31], and motional order parameters [38].…”

Section: Introductionmentioning

confidence: 99%

Heteronuclear decoupling interference during symmetry-based homonuclear recoupling in solid-state NMR

Marín-Montesinos

Brouwer

Antonioli

et al. 2005

Journal of Magnetic Resonance

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We examine the influence of continuous-wave heteronuclear decoupling on symmetry-based double-quantum homonuclear dipolar recoupling, using experimental measurements, numerical simulations, and average Hamiltonian theory. There are two distinct regimes in which the heteronuclear interference effects are minimized. The first regime utilizes a moderate homonuclear recoupling field and a strong heteronuclear decoupling field; the second regime utilizes a strong homonuclear recoupling field and a weak or absent heteronuclear decoupling field. The second regime is experimentally accessible at moderate or high magic-angle-spinning frequencies and is particularly relevant for many realistic applications of solid-state NMR recoupling experiments to organic or biological materials.

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“…The solid-state NMR technique known as doublequantum heteronuclear local-field spectroscopy can provide direct estimation of the torsional angle in a H-C-C-H moiety (Feng et al 1996). This paper reports the results of such an investigation on the H-C11-C12-H moiety in bathorhodopsin.…”

Section: Introductionmentioning

confidence: 95%

“…Numerical simulations of the double-quantum signal as a function of the evolution interval t 1 were performed using SIMPSON (Bak et al 2000), assuming a regular geometry for the HCCH fragment [r CC = 1.34 Å (Feng et al 1996); r CH = 1.1 Å ; h CCH = 120°]. The simulations involved the local system of two protons and two 13 C nuclei, including all dipolar couplings within the fourspin-1/2 system.…”

Section: Simulationsmentioning

confidence: 99%

A large geometric distortion in the first photointermediate of rhodopsin, determined by double-quantum solid-state NMR

et al. 2012

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Double-quantum magic-angle-spinning NMR experiments were performed on 11,12-13 C 2 -retinylidenerhodopsin under illumination at low temperature, in order to characterize torsional angle changes at the C11-C12 photoisomerization site. The sample was illuminated in the NMR rotor at low temperature (*120 K) in order to trap the primary photointermediate, bathorhodopsin. The NMR data are consistent with a strong torsional twist of the HCCH moiety at the isomerization site. Although the HCCH torsional twist was determined to be at least 40°, it was not possible to quantify it more closely. The presence of a strong twist is in agreement with previous Raman observations. The energetic implications of this geometric distortion are discussed.Keywords Rhodopsin Á Bathorhodopsin Á Magic-angle spinning Á Double-quantum heteronuclear local field experiment Á Double-quantum NMR Á Torsional angle estimation

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Direct determination of a molecular torsional angle by solid-state NMR

Cited by 192 publications

References 23 publications

Characterization of Amyloid Structures at the Molecular Level by Solid State Nuclear Magnetic Resonance Spectroscopy

Characterization of Amyloid Structures at the Molecular Level by Solid State Nuclear Magnetic Resonance Spectroscopy

Heteronuclear decoupling interference during symmetry-based homonuclear recoupling in solid-state NMR

A large geometric distortion in the first photointermediate of rhodopsin, determined by double-quantum solid-state NMR

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