Hydrogen positions in single nanocrystals revealed by electron diffraction

Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Pérez, Olivier; Klementová, Mariana; Petit, Sébastien; Eigner, Václav; Zaarour, Moussa

doi:10.1126/science.aak9652

Cited by 214 publications

(211 citation statements)

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“…Elektronenbeugung ermçglicht es sogar, die Struktur von nichtkristallinen Kohlenstoffnanorçhrchen zu bestimmen, die nur 3-5 nm breit sind. [27] Zeit und Aufwand, die mit der dynamischen Verfeinerung verbunden sind, sind jedoch generell unpraktisch im Hinblick auf den Durchsatz eines Strukturchemielabors sowohl im universitären als auch im industriellen Bereich. [21] Wenn die Elektronenkristallographie erst einmal breitflächig zur Verfügung steht, wird die Menge an Informationen fürd ie Entwicklung von Chemikalien mit neuen Eigenschaften enorm erweitert.…”

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“…[26] Die korrekte Behandlung von dynamischen Beugungseffekten kann die Detailgenauigkeit des Strukturmodells verbessern. [27,[32][33][34][35][36] In der vorliegenden Arbeit haben wir einen Prototypen eines Elektronendiffraktometers konstruiert, basierend auf einem EIGER 1X MD etektor und einem Tr ansmissionselektronenmikroskop. Wird die dynamischen Beugung ignoriert, so führt dies allerdings nicht zum Verlust der Genauigkeit des Modells,s ondern nur zu schlechten Modell-und Datenstatistiken, sodass zusätzliche Va lidierungskriterien bereitgestellt werden müssen.…”

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Schnelle Strukturaufklärung mikrokristalliner molekularer Verbindungen durch Elektronenbeugung

et al. 2018

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Derzeit publizieren Chemiker aller Fachrichtungen ca. 50 000 Kristallstrukturen pro Jahr,von denen es sich bei der überwältigenden Mehrheit um Rçntgenstrukturen handelt. Wir setzen Elektronen-statt Rçntgenbeugung ein, um die Struktur zweier molekularer Verbindungen zu bestimmen. Zu diesem Zweckw urde ein EIGER-Hybridpixeldetektor an ein Transmissionselektronenmikroskop angebaut und so ein Elektronendiffraktometer konstruiert. Die Struktur eines neuen Methylenblauderivates wurde aus einem Kristall kleiner als 1 2 mm 2 mit einer Auflçsung von 0.9 bestimmt. Mehrere tausend Wirkstoffe sind nur als submikrokristallines Pulver verfügbar.Umdas Potenzial fürdie pharmazeutische Industrie zu verdeutlichen,h aben wir die Struktur eines Wirkstoffs direkt aus einer Tablette bestimmt. Wird emonstrieren, dass Elektronenkristallographie die Rçntgenkristallographie ergänzt und die Methode der Wahl ist füra lle ungelçsten Strukturen von submikrometergroßen Kristallen. Die Grçße der Kristalle ist uns hier wichtig als Kriterium fürd ie Elektronenbeugung.

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Schnelle Strukturaufklärung mikrokristalliner molekularer Verbindungen durch Elektronenbeugung

et al. 2018

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“…Dynamic scattering affects (Cowley & Moodie, 1957;Dorset et al, 1992;Glaeser & Downing, 1993), but does not prevent, structure solution using electron diffraction data (Dorset, 1995;Glaeser & Downing, 1993;Palatinus et al, 2017). In the presence of multiple scattering, the diffraction data can no longer be interpreted using a purely kinematic approximation where I(hkl) / |F(hkl)| 2 .…”

Section: Introductionmentioning

confidence: 99%

“…In the presence of multiple scattering, the diffraction data can no longer be interpreted using a purely kinematic approximation where I(hkl) / |F(hkl)| 2 . Structure refinement against electron diffraction data using dynamical scattering theory (Jansen et al, 1998;Palatinus et al, 2017) is not yet available for protein crystals. However, if the crystalline sample is sufficiently thin then this ensures that the measured data are predominantly kinematic and should not hamper structure solution too severely (Cowley & Moodie, 1957).…”

Section: Introductionmentioning

confidence: 99%

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal

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Genderen

Wan

et al. 2017

Acta Cryst Sect D Struct Biol

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Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 mm 3 , i.e. no more than 6 Â 10 5 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 Â 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures.

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“…This aspect is strengthened by proton-like networks. A new method has been very recently demonstrated [8].…”

Section: Introductionmentioning

confidence: 99%

A Molecular Description of Superconductivity of Sulfur Hydride and Related Systems under High-Pressure Conditions

Buck¹

2017

OJPC

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It has been shown that the recently discovered sulfur trihydride (H 3 S) can be considered as a superconductor with a transition temperature Tc of 203 Kelvin (K) at 155 GigaPascals (GPa). This is the highest Tc value reported for any superconductor. The established superconductivity occurs via the formation of a molecular system with sulfur atoms arranged on a body-centered cubic lattice. It has been generally accepted that the high Tc value is the result of an efficient electron-phonon interaction. The responsible substance formed by H 2 S under high pressure, may be considered as a compound with H 3 S stoichiometry creating an impressive network with hydrogens. We will focus on the hydrogen bonding between sulfur and hydrogens demonstrating a symmetrical arrangement. The geometry of the individual radical compound in relation to corresponding systems will be discussed. Ab initio calculations based on a linear three-center two-, three-and four-electron type of bonding clearly visualized in combination with the dynamics of the Van't Hoff concept, as described by us in various papers, give a good description of this exclusive network. We also discuss the superconductivity of related phosphorus hydrides and focus on the stability and geometrical differences with respect to the H 3 S system. These differences are significant, demonstrating the diversity in various structures in showing superconductivity.

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Hydrogen positions in single nanocrystals revealed by electron diffraction

Cited by 214 publications

References 39 publications

Schnelle Strukturaufklärung mikrokristalliner molekularer Verbindungen durch Elektronenbeugung

Schnelle Strukturaufklärung mikrokristalliner molekularer Verbindungen durch Elektronenbeugung

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal

A Molecular Description of Superconductivity of Sulfur Hydride and Related Systems under High-Pressure Conditions

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