Solid-state NMR articles within Nature Communications

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  • Article
    | Open Access

    The accumulation of alpha-synuclein fibrils within neurons is the defining feature of Lewy body dementia (LBD). Here the authors report a method to produce large quantities of alpha-synuclein fibrils that reproduce the complex structure of the fibrils that accumulate in LBD brain tissue.

    • Dhruva D. Dhavale
    • , Alexander M. Barclay
    •  & Paul T. Kotzbauer

  • Article
    | Open Access

    Alzheimer’s plaques contain a high amount of Aβ fibrils and a high concentration of lipids. The authors determined structures of Aβ40 fibrils grown in the presence of lipids, revealing high-resolution details of potentially disease-relevant fibril-lipid interactions.

    • Benedikt Frieg
    • , Mookyoung Han
    •  & Gunnar F. Schröder

  • Article
    | Open Access

    Chlamydomonas reinhardtii produces a glycoprotein-rich cell wall. Using nuclear magnetic resonance and mass spectrometry approaches, this study reveals unprecedented details on its protein and carbohydrate content, and provide an atomic-level architecture model.

    • Alexandre Poulhazan
    • , Alexandre A. Arnold
    •  & Isabelle Marcotte

  • Article
    | Open Access

    Stannous fluoride (SnF2) is a common fluoride source and antimicrobial agent used in commercial toothpaste products. Here, the authors show how dynamic nuclear polarization can be used to perform 119Sn nuclear magnetic resonance spectroscopy experiments that probe the molecular structure of tin ions in commercial toothpastes.

    • Rick W. Dorn
    • , Scott L. Carnahan
    •  & Aaron J. Rossini

  • Article
    | Open Access

    Solid-state NMR snapshots of Aspergillus sydowii and other halophilic fungal species reveal the structural rearrangement of polysaccharides and proteins, which create a thick, stiff and hydrophobic cell wall to withstand external stress and thrive in hypersaline environment

    • Liyanage D. Fernando
    • , Yordanis Pérez-Llano
    •  & Tuo Wang

  • Article
    | Open Access

    In this work, the authors provide structural insights into the interaction of two evolutionarily related peptidoglycan hydrolases, lysostaphin and LytM with S. aureus sacculus, and propose a model in which PG crosslinking affects their activity differently.

    • Alicja Razew
    • , Cedric Laguri
    •  & Jean-Pierre Simorre

  • Article
    | Open Access

    The atomic-level ensemble structure of an amorphous form of a drug is determined by combining NMR experiments with molecular dynamics simulations and machine-learned chemical shifts. The structure explains the stabilization of the amorphous form.

    • Manuel Cordova
    • , Pinelopi Moutzouri
    •  & Lyndon Emsley

  • Article
    | Open Access

    TPX2 is a key factor stimulating branching microtubule (MT) nucleation. TPX2 forms condensates on MTs critical for branching. In this work, the authors report the atomic-level structure of TPX2 C-terminal minimal active domain on MT lattice and its binding interface, determined by magic-angle-spinning NMR.

    • Changmiao Guo
    • , Raymundo Alfaro-Aco
    •  & Tatyana Polenova

  • Article
    | Open Access

    Defects in metal-organic frameworks impact their structure and properties. Here authors uncover formate defects in MOF-74 that originate from decomposed DMF solvent. NMR shows that the defects partially eliminate open metal sites and lead to a decrease of gas adsorption; the adsorption mechanism of CO2 in defective MOF is also elucidated.

    • Yao Fu
    • , Yifeng Yao
    •  & Xueqian Kong

  • Article
    | Open Access

    Nackednaviruses and hepatitis B virus (HBV) have a common non-enveloped viral ancestor. While HBV acquired an envelope during evolution, nackednaviruses remained non-enveloped. Here, Pfister et al. apply CryoEM and NMR to characterize the capsid structure of African cichlid nackednavirus (ACNDV) at pH 5.5 and pH 7.5 and show that the capsid structure is very similar to that of HBV.

    • Sara Pfister
    • , Julius Rabl
    •  & Beat H. Meier

  • Article
    | Open Access

    HIV maturation inhibitors such as bevirimat (BVM) interfering with Gag processing are emerging as alternative anti-retroviral drug candidates. Here, the authors report structures of assemblies of HIV-1 Gag fragments spanning the CA C-terminal domain and SP1 region bound to BVM.

    • Sucharita Sarkar
    • , Kaneil K. Zadrozny
    •  & Tatyana Polenova

  • Article
    | Open Access

    Hepatitis B virus (HBV) capsid assembly modulators (CAM) represent a recent class of anti-HBV antivirals. Structural approaches provide limited conformational information on the CAM-induced off-path assemblies. Here, authors use solid-state NMR to establish a structural view on assembly modulation of the HBV capsid.

    • Lauriane Lecoq
    • , Louis Brigandat
    •  & Anja Böckmann

  • Article
    | Open Access

    In this work the authors report the structure of nucleotide-free kinesin-1 motor domain (apo-KIF5B) in complex with paclitaxel-stabilized microtubules using magic-angle-spinning (MAS) NMR spectroscopy. The study provides insights into the dynamic changes under which the neck linker goes upon binding to ADP.

    • Chunting Zhang
    • , Changmiao Guo
    •  & Tatyana Polenova

  • Article
    | Open Access

    Quantum sensors based on NV centers in diamond find applications in high spatial resolution NMR spectroscopy, but their operation is typically limited to low fields. Sahin et al. demonstrate a high-field sensor based on nuclear spins in diamond, where NV centers play a supporting role in optical initialization.

    • Ozgur Sahin
    • , Erica de Leon Sanchez
    •  & Ashok Ajoy

  • Article
    | Open Access

    Understanding how small molecules bind to pathological aggregates is of importance for therapeutic and diagnostic development in diseases such as Parkinson’s Disease. Here, the authors reveal a binding site of anle138b to lipid-induced α-synuclein fibrils.

    • Leif Antonschmidt
    • , Dirk Matthes
    •  & Loren B. Andreas

  • Article
    | Open Access

    Despite their relevance as regulators of actin severing and filament disassembly, few structural insights into the mechanism of cofilin-isoform-specific severing activity are reported. Here, the authors provide structural insights towards actin severing activity by human cofilin-2 obtained by MAS NMR and all-atom MD simulations. The results reveal an isoform-specific binding mode unique to CFL2 that may be related to its potent severing properties in-vivo.

    • Jodi Kraus
    • , Ryan W. Russell
    •  & Tatyana Polenova

  • Article
    | Open Access

    Constriction of the selectivity filter is assumed to be a hallmark of C-type inactivation in K+ channels. Using different high-resolution methods, this study shows a distinct C-type inactivation mechanism in a KcsA mutant that emulates Kv-channels.

    • Ahmed Rohaim
    • , Bram J. A. Vermeulen
    •  & Markus Weingarth

  • Article
    | Open Access

    Phosphate involvement in calcium carbonate biominerals raises questions on biomineralisation pathways. Here, the authors explore the presence of phosphate in the growing shell of the European abalone and suggest a shared mixed mineral ancestral precursor with final crystal phase being selected by mineral-associated proteins.

    • Widad Ajili
    • , Camila B. Tovani
    •  & Nadine Nassif

  • Article
    | Open Access

    The plant biomass is a composite formed by a variety of polysaccharides and an aromatic polymer named lignin. Here, the authors use solid-state NMR spectroscopy to unveil the carbohydrate-aromatic interface that leads to the variable architecture of lignocellulose biomaterials.

    • Alex Kirui
    • , Wancheng Zhao
    •  & Tuo Wang

  • Article
    | Open Access

    The authors present a strategy to construct dynamic biomolecular landscapes. Here, they derive a quantitative description of the distribution timescales and amplitudes of reorientational motion of POPC membranes from the combination of NMR relaxation data and frame analysis of MD simulations.

    • Albert A. Smith
    • , Alexander Vogel
    •  & Daniel Huster

  • Article
    | Open Access

    The fungal cell wall is a complex structure composed mainly of glucans, chitin and glycoproteins. Here, the authors use solid-state NMR spectroscopy to assess the cell wall architecture of Aspergillus fumigatus, comparing wild-type cells and mutants lacking major structural polysaccharides, with insights into the distinct functions of these components.

    • Arnab Chakraborty
    • , Liyanage D. Fernando
    •  & Tuo Wang

  • Article
    | Open Access

    Here, the authors use solid-state NMR and EPR measurements to characterise the ATP hydrolysis transition state of the oligomeric bacterial DnaB helicase from Helicobacter pylori, which was trapped by using aluminium fluoride as a chemical mimic. They identify protein protons that coordinate to the phosphate groups of ADP and DNA and observe that the aluminium fluoride unit is highly mobile and fast-rotating.

    • Alexander A. Malär
    • , Nino Wili
    •  & Thomas Wiegand

  • Article
    | Open Access

    Structural and morphological control of crystalline nanoparticles is crucial in heterogeneous catalysis. Applying DFT-assisted solid-state NMR spectroscopy, we determine the surface crystal and electronic structure of Ni2P nanoparticles, unveiling NMR nanocrystallography as an emerging tool in facet-engineered nanocatalysts.

    • Wassilios Papawassiliou
    • , José P. Carvalho
    •  & Andrew J. Pell

  • Article
    | Open Access

    The authors present a method for the conversion of full-length tau protein into seeding-competent amyloid fibrils without heparin or other negatively charged co-factors, which could be useful for studying the effects of post-translational modifications on Tau aggregation as well as to identify potential inhibitors of tau aggregation. Biochemical experiments and solid-state NMR spectroscopy measurements show that these co-factor-free tau fibrils have similar properties as amyloid fibrils isolated from brain tissue but differ from those of commonly used heparin-induced tau fibrils.

    • Pijush Chakraborty
    • , Gwladys Rivière
    •  & Markus Zweckstetter

  • Article
    | Open Access

    Determining the structure of amorphous solids is important for optimization of pharmaceutical formulations, but direct relation of molecular dynamics (MD) simulations and NMR to achieve this is challenging. Here, the authors use a machine learning model of chemical shifts to solve the atomic-level structure of the hydrated amorphous drug AZD5718 by combining dynamic nuclear polarization-enhanced solid-state NMR with predicted shifts for MD simulations of large systems.

    • Manuel Cordova
    • , Martins Balodis
    •  & Lyndon Emsley

  • Article
    | Open Access

    The small proton-coupled transporter EmrE confers multidrug resistance in bacteria. The structure of drug-bound EmrE in phospholipid bilayers is now determined using solid-state NMR. The structure provides detailed insights into the molecular mechanism of substrate recognition by this transporter.

    • Alexander A. Shcherbakov
    • , Grant Hisao
    •  & Mei Hong

  • Article
    | Open Access

    Sorghum is a source of lignocellulosic biomass for the production of renewable fuels. Here the authors characterise the sorghum secondary cell wall using multi-dimensional magic angle spinning solid-state NMR and present a model dominated by interactions between three-fold screw xylan and amorphous cellulose.

    • Yu Gao
    • , Andrew S. Lipton
    •  & Jenny C. Mortimer

  • Article
    | Open Access

    Bacteriophages of the Siphoviridae family have a long, flexible, non-contractile tail that has been difficult to characterize structurally. Here, the authors present the atomic structure of the tail tube of one of these phages, showing a hollow flexible tube formed by hexameric rings stacked by flexible linkers.

    • Maximilian Zinke
    • , Katrin A. A. Sachowsky
    •  & Adam Lange

  • Article
    | Open Access

    The natural antibiotic teixobactin kills bacteria by direct binding to their cognate cell wall precursors (Lipid II and III). Here authors use solid-state NMR to reveal the native binding mode of teixobactins and show that teixobactins only weakly bind to Lipid II in anionic cellular membranes.

    • Rhythm Shukla
    • , João Medeiros-Silva
    •  & Markus Weingarth

  • Article
    | Open Access

    Understanding the solid–electrolyte interphase (SEI) is key to developing safe dendrite-free lithium batteries. Here, by exploiting the electrons in lithium metal to selectively hyperpolarise the NMR signals, the authors reveal the chemistry and spatial distribution of species at the metal–SEI interface.

    • Michael A. Hope
    • , Bernardine L. D. Rinkel
    •  & Clare P. Grey

  • Article
    | Open Access

    The detection of topological states is restricted to limited experimental tools. Here, the authors apply broadband solid-state 125Te nuclear magnetic resonance on Bi2Te3 nanoplatelets uncovering signals distinguishing edge Dirac electrons and bulk electrons.

    • Wassilios Papawassiliou
    • , Aleksander Jaworski
    •  & Georgios Papavassiliou

  • Article
    | Open Access

    Polar-faceted nanocrystals often have complex atomic surface configurations that are very difficult to characterize. Here, the authors are able to determine detailed structural information about the polar facets of ceria nanocubes by using 17O and 1H solid-state NMR spectroscopy, in combination with density functional theory calculations.

    • Junchao Chen
    • , Xin-Ping Wu
    •  & Luming Peng

  • Article
    | Open Access

    CKK domain containing CAMSAP/Patronins recognise and regulate microtubule (MT) minus end dynamics. Here the authors compare cryo-EM structures of MT-bound human CKK and Naegleria gruberi CKK which lacks minus-end binding preference, finding NgCKK has a different interaction with, and inability to remodel, its MT binding site, shedding light on the CAMSAP/Patronin end binding mechanism.

    • Joseph Atherton
    • , Yanzhang Luo
    •  & Carolyn A. Moores

  • Article
    | Open Access

    Studying the unfolding of membrane proteins in a native-like lipid environment is challenging. Here the authors describe a method combining hydrogen-deuterium exchange and solid-state NMR measurements that allows the characterization of unfolding events in lipid-embedded membrane proteins and use the photoreceptor Anabaena Sensory Rhodopsin as a test case.

    • Peng Xiao
    • , David Bolton
    •  & Vladimir Ladizhansky

  • Article
    | Open Access

    Electron diffraction can be used to determine nanocrystal structures, but is unsuitable for locating hydrogen atoms. Here the authors combine electron diffraction, solid-state NMR and first-principles calculations to resolve the crystal structures and hydrogen-bonding networks of L-histidine and cimetidine form B.

    • Candelaria Guzmán-Afonso
    • , You-lee Hong
    •  & Yusuke Nishiyama

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