ies 20 Most Dangerous Cities in California By people.howstuffworks.com Published On :: Thu, 07 Nov 2024 10:15:02 -0500 Whether you're looking for adventure, work opportunities, new scenery or better weather conditions, California cities represent a special, sunny place in the popular imagination. But before packing your bags and heading to the Golden State, you'll want to know which is the most dangerous city in California. Full Article
ies 8 Most Densely Populated Cities in the World By history.howstuffworks.com Published On :: Fri, 08 Nov 2024 10:15:03 -0500 Statistically, over half of the people reading this article live in a city, with a higher population density than rural or suburban areas. For instance, New York City has nearly 27,000 people crammed into each square mile (2.6 square km) of land. Full Article
ies Countries That Start With 'W' and How They Got Their Names By history.howstuffworks.com Published On :: Mon, 11 Nov 2024 10:20:02 -0500 Ever wondered how many countries start with "W"? Well, spoiler alert: You won't need many fingers to count them. Full Article
ies 12 Freest Countries in the World, According to the HFI By people.howstuffworks.com Published On :: Tue, 12 Nov 2024 10:10:02 -0500 Everyone probably likes to imagine that they live in one of the freest countries in the world, but is "freedom" something that can even be quantified? Is there a definitive way to say that my country is more free than your country? Full Article
ies All the Countries That Drive on the Left Side of the Road By auto.howstuffworks.com Published On :: Mon, 01 Jul 2024 13:08:45 -0400 Left-side or left-hand traffic may seem backwards for most U.S. drivers, but it's nothing new; in the 17th and 18th centuries, it helped control the flow of horse-drawn carriages on London Bridge. These laws set the trend for many of the world's countries that drive on the left side of the road. Full Article
ies Korean Cultural Centers in 28 Countries to Mark Hangeul Day With Diverse Events By world.kbs.co.kr Published On :: Mon, 07 Oct 2024 19:10:23 +0900 [Culture] : The 31 Korean Cultural Centers in 28 countries around the world will hold various events promoting the value and beauty of Hangeul as South Korea will mark the 578th Hangeul Day on Wednesday. The center in France will provide the first performance of a song created by South Korean composer Kim Dae-seong ...[more...] Full Article Culture
ies Korean Proficiency Test to Expand to Six Sessions, 13 Countries in 2025 By world.kbs.co.kr Published On :: Thu, 10 Oct 2024 14:40:46 +0900 [Culture] : Considering the growing popularity of the Korean language around the world, the government plans to double the number of internet-based Test of Proficiency in Korean(TOPIK) sessions and offer the test in more countries next year. According to the education ministry on Thursday, the online test, designed to ...[more...] Full Article Culture
ies Han Kang’s Books Sell 1 Million Copies in Six Days after Nobel Win By world.kbs.co.kr Published On :: Wed, 16 Oct 2024 12:22:56 +0900 [Culture] : In the six days after the announcement that Han Kang won the Nobel Prize in Literature, sales of her books exceeded one million copies. According to major bookstore chains Yes24 and Kyobo Book Center on Wednesday, the figure had surpassed one million as of 9 a.m. Since Han’s Nobel Prize win, one ...[more...] Full Article Culture
ies Veteran Actress Kim Soo-mi Dies Aged 75 By world.kbs.co.kr Published On :: Fri, 25 Oct 2024 15:35:44 +0900 [Culture] : Veteran South Korean actress Kim Soo-mi, best known for playing the character “Il-yong’s mom” on the decadeslong television drama series “Country Diaries,” has died at the age of 75. According to the Seoul Seocho Police Station on Friday, Kim was transported to Seoul St. Mary’s Hospital in the ...[more...] Full Article Culture
ies You Don't Want to Know How Maraschino Cherries Are Made By recipes.howstuffworks.com Published On :: Tue, 20 Feb 2024 18:43:02 -0500 The expression "the cherry on top" refers to a very good thing. You may think differently once you learn how maraschino cherries are actually made. Full Article
ies 63 of the Funniest Dad Jokes to Make Eyes Roll By lifestyle.howstuffworks.com Published On :: Tue, 08 Oct 2024 10:10:02 -0400 Telling dad jokes is a hallmark of fatherhood; those groan-worthy quips that somehow always seem to land, even if it’s just to elicit a chuckle or a sigh. They're simple, usually pun-filled, and often require little setup. The funniest dad jokes come with punchlines so obvious, you can’t help but laugh while rolling your eyes. Full Article
ies 11 Easiest Vegetables to Grow Throughout the Year By home.howstuffworks.com Published On :: Wed, 24 Jul 2024 12:56:01 -0400 Starting your own vegetable garden can be a rewarding and delicious hobby. But choosing the right vegetables can make the difference between a bountiful harvest and a frustrating experience. If you're a beginner, you'll want to start with the easiest vegetables to grow in different seasons. Full Article
ies The Easiest Font to Read Is Already on Your Phone By electronics.howstuffworks.com Published On :: Wed, 28 Aug 2024 10:15:03 -0400 When it comes to typing a message, font choice can sometimes add a creative touch to your work, but for mass media formats like newspapers, academic papers, TV and popular web sites, sticking to a legible font is often more important than the flourish of decorative fonts. Full Article
ies The Pros and Cons of Aries and Sagittarius Compatibility By entertainment.howstuffworks.com Published On :: Mon, 11 Nov 2024 05:30:04 -0500 Discover Aries and Sagittarius compatibility in love, friendship, and beyond. Learn how these two fire signs create a dynamic, passionate bond full of excitement and adventure. Full Article
ies Coasts and estuaries geohazards - British Geological Survey By news.google.com Published On :: Wed, 30 Sep 2020 23:48:13 GMT Coasts and estuaries geohazards British Geological Survey Full Article
ies Product development: properties and resources - British Geological Survey By news.google.com Published On :: Wed, 23 Sep 2020 13:28:59 GMT Product development: properties and resources British Geological Survey Full Article
ies BGS maps out priorities with five-year strategy - British Geological Survey By news.google.com Published On :: Thu, 11 May 2023 07:00:00 GMT BGS maps out priorities with five-year strategy British Geological Survey Full Article
ies Government and agencies - British Geological Survey By news.google.com Published On :: Thu, 24 Sep 2020 01:16:40 GMT Government and agencies British Geological Survey Full Article
ies Washington DC among US cities most vulnerable to space weather, scientists say - The Royal Astronomical Society By news.google.com Published On :: Thu, 18 Jul 2024 07:00:00 GMT Washington DC among US cities most vulnerable to space weather, scientists say The Royal Astronomical Society Full Article
ies Update to BGS’s AGS file utilities tool released - British Geological Survey By news.google.com Published On :: Wed, 19 Jun 2024 07:00:00 GMT Update to BGS’s AGS file utilities tool released British Geological Survey Full Article
ies What lies beneath Liverpool? - British Geological Survey By news.google.com Published On :: Fri, 11 Oct 2024 07:59:10 GMT What lies beneath Liverpool? British Geological Survey Full Article
ies Symmetry, magnetic transitions and multiferroic properties of B-site-ordered A2MnB'O6 perovskites (B' = [Co, Ni]) By journals.iucr.org Published On :: A comparative description is presented of the symmetry and the magnetic structures found in the family of double perovskites A2MnB'O6 (mainly B' = Co and some Ni compounds for comparative purposes). Full Article text
ies Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 1,2-Bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene formed its own spherulites by sublimation onto the hydrophilic surfaces of the (0001) planes of α-quartz and sapphire substrates. The formation of different morphologies of these spherulites was attributed to the surface properties of each substrate. Depending on the morphology of the spherulites, hollow rod crystals with cross sections of different sizes and shapes and branching structures were generated on the surfaces of the spherulites. Full Article text
ies Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 2024-10-31 Sublimation methods utilizing the surface properties of substrates can address the challenge of controlling hollow morphologies in rod crystals. Spherulites were formed on the hydrophilic surface of the (0001) planes of α-quartz and sapphire substrates by sublimation of 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene (1a). Various types of hollow morphologies, distinguished by the size and shape of their cross sections and by the presence or absence of branching structures, were formed separately on α-quartz and sapphire substrates. Such precise control of the hollow morphologies was attributed to the wettability of each substrate, leading to the formation of spherulites of 1a. In addition, it was indicated that the formation process of the surface morphologies of spherulites was associated with the hollow morphologies of rod crystals of 1a. Full Article text
ies Modelling dynamical 3D electron diffraction intensities. I. A scattering cluster algorithm By journals.iucr.org Published On :: 2024-01-25 Three-dimensional electron diffraction (3D-ED) is a powerful technique for crystallographic characterization of nanometre-sized crystals that are too small for X-ray diffraction. For accurate crystal structure refinement, however, it is important that the Bragg diffracted intensities are treated dynamically. Bloch wave simulations are often used in 3D-ED, but can be computationally expensive for large unit cell crystals due to the large number of diffracted beams. Proposed here is an alternative method, the `scattering cluster algorithm' (SCA), that replaces the eigen-decomposition operation in Bloch waves with a simpler matrix multiplication. The underlying principle of SCA is that the intensity of a given Bragg reflection is largely determined by intensity transfer (i.e. `scattering') from a cluster of neighbouring diffracted beams. However, the penalty for using matrix multiplication is that the sample must be divided into a series of thin slices and the diffracted beams calculated iteratively, similar to the multislice approach. Therefore, SCA is more suitable for thin specimens. The accuracy and speed of SCA are demonstrated on tri-isopropyl silane (TIPS) pentacene and rubrene, two exemplar organic materials with large unit cells. Full Article text
ies Modelling dynamical 3D electron diffraction intensities. II. The role of inelastic scattering By journals.iucr.org Published On :: 2024-01-25 The strong interaction of high-energy electrons with a crystal results in both dynamical elastic scattering and inelastic events, particularly phonon and plasmon excitation, which have relatively large cross sections. For accurate crystal structure refinement it is therefore important to uncover the impact of inelastic scattering on the Bragg beam intensities. Here a combined Bloch wave–Monte Carlo method is used to simulate phonon and plasmon scattering in crystals. The simulated thermal and plasmon diffuse scattering are consistent with experimental results. The simulations also confirm the empirical observation of a weaker unscattered beam intensity with increasing energy loss in the low-loss regime, while the Bragg-diffracted beam intensities do not change significantly. The beam intensities include the diffuse scattered background and have been normalized to adjust for the inelastic scattering cross section. It is speculated that the random azimuthal scattering angle during inelastic events transfers part of the unscattered beam intensity to the inner Bragg reflections. Inelastic scattering should not significantly influence crystal structure refinement, provided there are no artefacts from any background subtraction, since the relative intensity of the diffracted beams (which includes the diffuse scattering) remains approximately constant in the low energy loss regime. Full Article text
ies The impact of exchanging the light and heavy chains on the structures of bovine ultralong antibodies By journals.iucr.org Published On :: 2024-07-01 The third complementary-determining regions of the heavy-chain (CDR3H) variable regions (VH) of some cattle antibodies are highly extended, consisting of 48 or more residues. These `ultralong' CDR3Hs form β-ribbon stalks that protrude from the surface of the antibody with a disulfide cross-linked knob region at their apex that dominates antigen interactions over the other CDR loops. The structure of the Fab fragment of a naturally paired bovine ultralong antibody (D08), identified by single B-cell sequencing, has been determined to 1.6 Å resolution. By swapping the D08 native light chain with that of an unrelated antigen-unknown ultralong antibody, it is shown that interactions between the CDR3s of the variable domains potentially affect the fine positioning of the ultralong CDR3H; however, comparison with other crystallographic structures shows that crystalline packing is also a major contributor. It is concluded that, on balance, the exact positioning of ultralong CDR3H loops is most likely to be due to the constraints of crystal packing. Full Article text
ies Preparing research samples for safe arrival at centers and facilities: recipes for successful experiments By journals.iucr.org Published On :: 2024-07-11 Preparation of biomacromolecules for structural biology studies is a complex and time-consuming process. The goal is to produce a highly concentrated, highly pure product that is often shipped to large facilities with tools to prepare the samples for crystallization trials or for measurements at synchrotrons and cryoEM centers. The aim of this article is to provide guidance and to discuss general considerations for shipping biomacromolecular samples. Details are also provided about shipping samples for specific experiment types, including solution- and cryogenic-based techniques. These guidelines are provided with the hope that the time and energy invested in sample preparation is not lost due to shipping logistics. Full Article text
ies Multi-species cryoEM calibration and workflow verification standard By journals.iucr.org Published On :: 2024-10-31 Cryogenic electron microscopy (cryoEM) is a rapidly growing structural biology modality that has been successful in revealing molecular details of biological systems. However, unlike established biophysical and analytical techniques with calibration standards, cryoEM has lacked comprehensive biological test samples. Here, a cryoEM calibration sample consisting of a mixture of compatible macromolecules is introduced that can not only be used for resolution optimization, but also provides multiple reference points for evaluating instrument performance, data quality and image-processing workflows in a single experiment. This combined test specimen provides researchers with a reference point for validating their cryoEM pipeline, benchmarking their methodologies and testing new algorithms. Full Article text
ies The effects of low boron incorporation on the structural and optical properties of BxGa1−xN/SiC epitaxial layers By journals.iucr.org Published On :: The effect of boron in BxGa1−xN/SiC heteroepitaxy was established by X-ray diffraction reciprocal-space maps on symmetric 0002 and asymmetric 11 {overline 2} 4 reflections. The density of screw and edge threading dislocations was quantified in the framework of the mosaic model. Full Article text
ies Optimal operation guidelines for direct recovery of high-purity precursor from spent lithium-ion batteries: hybrid operation model of population balance equation and data-driven classifier By journals.iucr.org Published On :: This study proposes an operation optimization framework for impurity-free recycling of spent lithium-ion batteries. Using a hybrid population balance equation integrated with a data-driven condition classifier, the study firstly identifies the optimal batch and semi-batch operation conditions that significantly reduce the operation time with 100% purity of product; detailed guidelines are given for industrial applications. Full Article text
ies Variable temperature studies of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridinesilver(I) hexafluoroantimonate By journals.iucr.org Published On :: Structures of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridine silver(I) hexafluoroantimonate are reported from data collected at 300 K and 100 K. Full Article text
ies Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The interactions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications. Full Article text
ies Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a bromine⋯oxygen type contact By journals.iucr.org Published On :: The title compound is a non-liquid crystal molecule. The molecular crystal is consolidated by C—Br⋯O&z-dbnd;C type contacts running continuously along the [001] direction. Full Article text
ies The effects of low boron incorporation on the structural and optical properties of BxGa1−xN/SiC epitaxial layers By journals.iucr.org Published On :: 2024-11-04 BGaN epilayers with boron contents up to 5.6% were grown on SiC substrates by metal–organic chemical vapor deposition. The effects of boron incorporation on the structural and optical properties were studied by high-resolution X-ray diffraction (XRD), atomic force microscopy (AFM), Raman spectroscopy and photoluminescence (PL) spectroscopy. XRD reciprocal-space maps around the symmetric 0002 and asymmetric 11 {overline 2} 4 reflections allowed evaluation of the lattice constants and lattice mismatch with respect to the underlying substrate. XRD rocking curves and AFM measurements indicated the mosaic microstructure of the epilayer. The impact of boron content on crystallite size, tilt and twist is evaluated and the correlation with threading dislocation density is discussed. The deterioration of optical properties with increasing boron content was assessed by Raman and PL spectroscopy. Full Article text
ies Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy By journals.iucr.org Published On :: 2024-10-15 Algebraic expressions for averaging linear and nonlinear stiffness tensors from general anisotropy to different effective symmetries (11 Laue classes elastically representing all 32 crystal classes, and two non-crystalline symmetries: isotropic and cylindrical) have been derived by automatic symbolic computations of the arithmetic mean over the set of rotational transforms determining a given symmetry. This approach generalizes the Voigt average to nonlinear constants and desired approximate symmetries other than isotropic, which can be useful for a description of textured polycrystals and rocks preserving some symmetry aspects. Low-symmetry averages have been used to derive averages of higher symmetry to speed up computations. Relationships between the elastic constants of each symmetry have been deduced from their corresponding averages by resolving the rank-deficient system of linear equations. Isotropy has also been considered in terms of generalized Lamé constants. The results are published in the form of appendices in the supporting information for this article and have been deposited in the Mendeley database. Full Article text
ies Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: 2024-11-08 In the title compound, C8H9BrN2O2, the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intramolecular N—H...O and C—H...O interactions consolidate the molecular structure. In the crystal, N—H...N interaction form S(5) zigzag chains along [010]. The most significant contributions to the Hirshfeld surface arise from H...H (33.2%), Br...H/H...Br (20.9%), O...H/H...O (11.2%), C...H/H...C (11.1%) and N...H/H...N (10%) contacts. The topology of the three-dimensional energy frameworks was generated using the B3LYP/6–31 G(d,p) model to calculate the total interaction energy. The net interaction energies for the title compound are Eele = 59.2 kJ mol−1, Epol = 15.5 kJ mol−1, Edis = 140.3 kJ mol−1 and Erep = 107.2 kJ mol−1 with a total interaction energy Etot of 128.8 kJ mol−1. The molecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+G(d,p) level and the theoretical and experimentally obtained parameters were compared. The frontier molecular orbitals HOMO and LUMO were generated, giving an energy gap ΔE of 4.0931 eV. The MEP was generated to identify active sites in the molecule and molecular docking studies carried out with the title compound (ligand) and the covid-19 main protease PDB ID: 6LU7, revealing a moderate binding affinity of −5.4 kcal mol−1. Full Article text
ies xrdPlanner: exploring area detector geometries for powder diffraction and total scattering experiments By journals.iucr.org Published On :: 2024-02-02 xrdPlanner is a software package designed to aid in the planning and preparation of powder X-ray diffraction and total scattering beam times at synchrotron facilities. Many modern beamlines provide a flexible experimental setup and may have several different detectors available. In combination with a range of available X-ray energies, it often makes it difficult for the user to explore the available parameter space relevant for a given experiment prior to the scheduled beam time. xrdPlanner was developed to provide a fast and straightforward tool that allows users to visualize the accessible part of reciprocal space of their experiment at a given combination of photon energy and detector geometry. To plan and communicate the necessary geometry not only saves time but also helps the beamline staff to prepare and accommodate for an experiment. The program is tailored toward powder X-ray diffraction and total scattering experiments but may also be useful for other experiments that rely on an area detector and for which detector placement and achievable momentum-transfer range are important experimental parameters. Full Article text
ies ProSPyX: software for post-processing images of X-ray ptychography with spectral capabilities By journals.iucr.org Published On :: 2024-02-09 X-ray ptychography is a coherent diffraction imaging technique based on acquiring multiple diffraction patterns obtained through the illumination of the sample at different partially overlapping probe positions. The diffraction patterns collected are used to retrieve the complex transmittivity function of the sample and the probe using a phase retrieval algorithm. Absorption or phase contrast images of the sample as well as the real and imaginary parts of the probe function can be obtained. Furthermore, X-ray ptychography can also provide spectral information of the sample from absorption or phase shift images by capturing multiple ptychographic projections at varying energies around the resonant energy of the element of interest. However, post-processing of the images is required to extract the spectra. To facilitate this, ProSPyX, a Python package that offers the analysis tools and a graphical user interface required to process spectral ptychography datasets, is presented. Using the PyQt5 Python open-source module for development and design, the software facilitates extraction of absorption and phase spectral information from spectral ptychographic datasets. It also saves the spectra in file formats compatible with other X-ray absorption spectroscopy data analysis software tools, streamlining integration into existing spectroscopic data analysis pipelines. To illustrate its capabilities, ProSPyX was applied to process the spectral ptychography dataset recently acquired on a nickel wire at the SWING beamline of the SOLEIL synchrotron. Full Article text
ies Grazing-incidence synchrotron radiation diffraction studies on irradiated Ce-doped and pristine Y-stabilized ZrO2 at the Rossendorf beamline By journals.iucr.org Published On :: 2024-02-16 In this work, Ce-doped yttria-stabilized zirconia (YSZ) and pure YSZ phases were subjected to irradiation with 14 MeV Au ions. Irradiation studies were performed to simulate long-term structural and microstructural damage due to self-irradiation in YSZ phases hosting alpha-active radioactive species. It was found that both the Ce-doped YSZ and the YSZ phases had a reasonable tolerance to irradiation at high ion fluences and the bulk crystallinity was well preserved. Nevertheless, local microstrain increased in all compounds under study after irradiation, with the Ce-doped phases being less affected than pure YSZ. Doping with cerium ions increased the microstructural stability of YSZ phases through a possible reduction in the mobility of oxygen atoms, which limits the formation of structural defects. Doping of YSZ with tetravalent actinide elements is expected to have a similar effect. Thus, YSZ phases are promising for the safe long-term storage of radioactive elements. Using synchrotron radiation diffraction, measurements of the thin irradiated layers of the Ce-YSZ and YSZ samples were performed in grazing incidence (GI) mode. A corresponding module for measurements in GI mode was developed at the Rossendorf Beamline and relevant technical details for sample alignment and data collection are also presented. Full Article text
ies Self-calibration strategies for reducing systematic slope measurement errors of autocollimators in deflectometric profilometry By journals.iucr.org Published On :: 2024-06-05 Deflectometric profilometers are used to precisely measure the form of beam shaping optics of synchrotrons and X-ray free-electron lasers. They often utilize autocollimators which measure slope by evaluating the displacement of a reticle image on a detector. Based on our privileged access to the raw image data of an autocollimator, novel strategies to reduce the systematic measurement errors by using a set of overlapping images of the reticle obtained at different positions on the detector are discussed. It is demonstrated that imaging properties such as, for example, geometrical distortions and vignetting, can be extracted from this redundant set of images without recourse to external calibration facilities. This approach is based on the fact that the properties of the reticle itself do not change – all changes in the reticle image are due to the imaging process. Firstly, by combining interpolation and correlation, it is possible to determine the shift of a reticle image relative to a reference image with minimal error propagation. Secondly, the intensity of the reticle image is analysed as a function of its position on the CCD and a vignetting correction is calculated. Thirdly, the size of the reticle image is analysed as a function of its position and an imaging distortion correction is derived. It is demonstrated that, for different measurement ranges and aperture diameters of the autocollimator, reductions in the systematic errors of up to a factor of four to five can be achieved without recourse to external measurements. Full Article text
ies The effect of transport apertures on relay-imaged, sharp-edged laser profiles in photoinjectors and the impact on electron beam properties By journals.iucr.org Published On :: 2024-06-06 In a photoinjector electron source, the initial transverse electron bunch properties are determined by the spatial properties of the laser beam on the photocathode. Spatial shaping of the laser is commonly achieved by relay imaging an illuminated circular mask onto the photocathode. However, the Gibbs phenomenon shows that recreating the sharp edge and discontinuity of the cut profile at the mask on the cathode is not possible with an optical relay of finite aperture. Furthermore, the practical injection of the laser into the photoinjector results in the beam passing through small or asymmetrically positioned apertures. This work uses wavefront propagation to show how the transport apertures cause ripple structures to appear in the transverse laser profile even when effectively the full laser power is transmitted. The impact of these structures on the propagated electron bunch has also been studied with electron bunches of high and low charge density. With high charge density, the ripples in the initial charge distribution rapidly wash-out through space charge effects. However, for bunches with low charge density, the ripples can persist through the bunch transport. Although statistical properties of the electron bunch in the cases studied are not greatly affected, there is the potential for the distorted electron bunch to negatively impact machine performance. Therefore, these effects should be considered in the design phase of accelerators using photoinjectors. Full Article text
ies New opportunities for time-resolved imaging using diffraction-limited storage rings By journals.iucr.org Published On :: 2024-07-30 The advent of diffraction-limited storage rings (DLSRs) has boosted the brilliance or coherent flux by one to two orders of magnitude with respect to the previous generation. One consequence of this brilliance enhancement is an increase in the flux density or number of photons per unit of area and time, which opens new possibilities for the spatiotemporal resolution of X-ray imaging techniques. This paper studies the time-resolved microscopy capabilities of such facilities by benchmarking the ForMAX beamline at the MAX IV storage ring. It is demonstrated that this enhanced flux density using a single harmonic of the source allows micrometre-resolution time-resolved imaging at 2000 tomograms per second and 1.1 MHz 2D acquisition rates using the full dynamic range of the detector system. Full Article text
ies Accelerating imaging research at large-scale scientific facilities through scientific computing By journals.iucr.org Published On :: 2024-08-27 To date, computed tomography experiments, carried-out at synchrotron radiation facilities worldwide, pose a tremendous challenge in terms of the breadth and complexity of the experimental datasets produced. Furthermore, near real-time three-dimensional reconstruction capabilities are becoming a crucial requirement in order to perform high-quality and result-informed synchrotron imaging experiments, where a large amount of data is collected and processed within a short time window. To address these challenges, we have developed and deployed a synchrotron computed tomography framework designed to automatically process online the experimental data from the synchrotron imaging beamlines, while leveraging the high-performance computing cluster capabilities to accelerate the real-time feedback to the users on their experimental results. We have, further, integrated it within a modern unified national authentication and data management framework, which we have developed and deployed, spanning the entire data lifecycle of a large-scale scientific facility. In this study, the overall architecture, functional modules and workflow design of our synchrotron computed tomography framework are presented in detail. Moreover, the successful integration of the imaging beamlines at the Shanghai Synchrotron Radiation Facility into our scientific computing framework is also detailed, which, ultimately, resulted in accelerating and fully automating their entire data processing pipelines. In fact, when compared with the original three-dimensional tomography reconstruction approaches, the implementation of our synchrotron computed tomography framework led to an acceleration in the experimental data processing capabilities, while maintaining a high level of integration with all the beamline processing software and systems. Full Article text
ies Relationship between synthesis method–crystal structure–melting properties in cocrystals: the case of caffeine–citric acid By journals.iucr.org Published On :: 2024-05-07 The influence of the crystal synthesis method on the crystallographic structure of caffeine–citric acid cocrystals was analyzed thanks to the synthesis of a new polymorphic form of the cocrystal. In order to compare the new form to the already known forms, the crystal structure of the new cocrystal (C8H10N4O2·C6H8O7) was solved by powder X-ray diffraction thanks to synchrotron experiments. The structure determination was performed using `GALLOP', a recently developed hybrid approach based on a local optimization with a particle swarm optimizer, particularly powerful when applied to the structure resolution of materials of pharmaceutical interest, compared to classical Monte-Carlo simulated annealing. The final structure was obtained through Rietveld refinement, and first-principles density functional theory (DFT) calculations were used to locate the H atoms. The symmetry is triclinic with the space group Poverline{1} and contains one molecule of caffeine and one molecule of citric acid per asymmetric unit. The crystallographic structure of this cocrystal involves different hydrogen-bond associations compared to the already known structures. The analysis of these hydrogen bonds indicates that the cocrystal obtained here is less stable than the cocrystals already identified in the literature. This analysis is confirmed by the determination of the melting point of this cocrystal, which is lower than that of the previously known cocrystals. Full Article text
ies 3D electron diffraction studies of synthetic rhabdophane (DyPO4·nH2O) By journals.iucr.org Published On :: 2024-09-04 In this study, we report the results of continuous rotation electron diffraction studies of single DyPO4·nH2O (rhabdophane) nanocrystals. The diffraction patterns can be fit to a trigonal lattice (P3121) with lattice parameters a = 7.019 (5) and c = 6.417 (5) Å. However, there is also a set of diffuse background scattering features present that are associated with a disordered superstructure that is double these lattice parameters and fits with an arrangement of water molecules present in the structure pore. Pair distribution function (PDF) maps based on the diffuse background allowed the extent of the water correlation to be estimated, with 2–3 nm correlation along the c axis and ∼5 nm along the a/b axis. Full Article text
ies Introducing the Best practice in crystallography series By journals.iucr.org Published On :: 2024-09-26 Full Article text
ies VitroJet: new features and case studies By journals.iucr.org Published On :: 2024-03-15 Single-particle cryo-electron microscopy has become a widely adopted method in structural biology due to many recent technological advances in microscopes, detectors and image processing. Before being able to inspect a biological sample in an electron microscope, it needs to be deposited in a thin layer on a grid and rapidly frozen. The VitroJet was designed with this aim, as well as avoiding the delicate manual handling and transfer steps that occur during the conventional grid-preparation process. Since its creation, numerous technical developments have resulted in a device that is now widely utilized in multiple laboratories worldwide. It features plasma treatment, low-volume sample deposition through pin printing, optical ice-thickness measurement and cryofixation of pre-clipped Autogrids through jet vitrification. This paper presents recent technical improvements to the VitroJet and the benefits that it brings to the cryo-EM workflow. A wide variety of applications are shown: membrane proteins, nucleosomes, fatty-acid synthase, Tobacco mosaic virus, lipid nanoparticles, tick-borne encephalitis viruses and bacteriophages. These case studies illustrate the advancement of the VitroJet into an instrument that enables accurate control and reproducibility, demonstrating its suitability for time-efficient cryo-EM structure determination. Full Article text
ies Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase By journals.iucr.org Published On :: 2024-03-21 Lanthanide ions have ideal chemical properties for catalysis, such as hard Lewis acidity, fast ligand-exchange kinetics, high coordination-number preferences and low geometric requirements for coordination. As a result, many small-molecule lanthanide catalysts have been described in the literature. Yet, despite the ability of enzymes to catalyse highly stereoselective reactions under gentle conditions, very few lanthanoenzymes have been investigated. In this work, the mononuclear binding of europium(III) and gadolinium(III) to the active site of a mutant of the model enzyme phosphotriesterase are described using X-ray crystallography at 1.78 and 1.61 Å resolution, respectively. It is also shown that despite coordinating a single non-natural metal cation, the PTE-R18 mutant is still able to maintain esterase activity. Full Article text
ies Pillar data-acquisition strategies for cryo-electron tomography of beam-sensitive biological samples By journals.iucr.org Published On :: 2024-06-03 For cryo-electron tomography (cryo-ET) of beam-sensitive biological specimens, a planar sample geometry is typically used. As the sample is tilted, the effective thickness of the sample along the direction of the electron beam increases and the signal-to-noise ratio concomitantly decreases, limiting the transfer of information at high tilt angles. In addition, the tilt range where data can be collected is limited by a combination of various sample-environment constraints, including the limited space in the objective lens pole piece and the possible use of fixed conductive braids to cool the specimen. Consequently, most tilt series are limited to a maximum of ±70°, leading to the presence of a missing wedge in Fourier space. The acquisition of cryo-ET data without a missing wedge, for example using a cylindrical sample geometry, is hence attractive for volumetric analysis of low-symmetry structures such as organelles or vesicles, lysis events, pore formation or filaments for which the missing information cannot be compensated by averaging techniques. Irrespective of the geometry, electron-beam damage to the specimen is an issue and the first images acquired will transfer more high-resolution information than those acquired last. There is also an inherent trade-off between higher sampling in Fourier space and avoiding beam damage to the sample. Finally, the necessity of using a sufficient electron fluence to align the tilt images means that this fluence needs to be fractionated across a small number of images; therefore, the order of data acquisition is also a factor to consider. Here, an n-helix tilt scheme is described and simulated which uses overlapping and interleaved tilt series to maximize the use of a pillar geometry, allowing the entire pillar volume to be reconstructed as a single unit. Three related tilt schemes are also evaluated that extend the continuous and classic dose-symmetric tilt schemes for cryo-ET to pillar samples to enable the collection of isotropic information across all spatial frequencies. A fourfold dose-symmetric scheme is proposed which provides a practical compromise between uniform information transfer and complexity of data acquisition. Full Article text