app Benefits of RFID in retail: Improved inventory management and happier customers By www.retailtechnologyreview.com Published On :: The use of RFID offers a whole range of advantages, two of which clearly stand out: precision and speed. DENSO explains what this means for the retail sector. Full Article RFID Data Capture
app Exploring The Distinctions, Applications, And Development of RFID And NFC Systems By www.retailtechnologyreview.com Published On :: By Alastair Bright, freelance writer.Radio Frequency Identification (RFID) and Near Field Communication (NFC) are two wireless communication technologies that enable data exchange through radio waves. While NFC is primarily used in contactless payments, RFID is widely utilized for asset and location tracking. Both technologies, however, also have versatile applications beyond their primary uses. Full Article RFID Data Capture Retail Supply Chain
app SUZOHAPP appoints Simon James as New Executive Vice President of Retail & Transportation, EMEA By www.retailtechnologyreview.com Published On :: SUZOHAPP is pleased to announce the appointment of Simon James as its new Executive Vice President of Retail & Transportation.Simon joined SUZOHAPP as Managing Director (MD) of the United Kingdom & Ireland, on September 1, 2018 and has made a very positive impact on our business there in a year's time. Full Article Critical Issues EPoS Systems Kiosk Technology
app Elo app turns touchscreen kiosks into facial/mask detection and temperature checkpoints By www.retailtechnologyreview.com Published On :: Wed, 13 Nov 3680 16:07:50 +0000 Elo, a Silicon Valley-based global provider of interactive solutions, has announced major enhancements to its Elo Access App. Full Article Kiosk Technology Data Capture
app RAKEZ facilitates bank account opening for clients through RAKBANK’s Quick Apply digital kiosk By www.retailtechnologyreview.com Published On :: Ras Al Khaimah Economic Zone (RAKEZ) has tied up with RAKBANK to facilitate the opening of bank accounts for RAKEZ clients through a digital kiosk within its one-stop shop service centre in Al Hamra, Ras Al Khaimah. The new kiosk allows clients to complete their application on the spot, without the need to visit a RAKBANK branch. Full Article Kiosk Technology
app The Ergonomic Solutions Group’s new SpacePole Kiosk – A modular, configurable and customisable platform for a wide range of self-service applications By www.retailtechnologyreview.com Published On :: Tue, 13 Nov 4040 16:52:00 +0000 The Ergonomic Solutions Group, the designer and manufacturer of technology mounting solutions, has launched the SpacePole Kiosk – described as a multifunctional platform with maximum flexibility for a wide range of self-service applications including self-check-in/check-out, self-ordering, endless aisle, product display & advertising, ticketing, click & collect and many more. Full Article Kiosk Technology
app Compact high-performance embedded computer for kiosk and robotics applications By www.retailtechnologyreview.com Published On :: Advantech, provider of AIoT platforms and services, has launched ARK-3533, a compact fanless edge computer tailored for kiosk and robotics applications. Full Article Kiosk Technology
app Avantra showcases AI Innovation and automation leadership at SAP Sapphire Orlando and Barcelona By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 4484 17:20:54 +0000 Avantra, provider of AIOps and automation solutions for SAP environments, was a prominent participant at the recent SAP Sapphire events held in Orlando and Barcelona. The company unveiled its latest AI capabilities and highlighted its pivotal role in enabling organizations to transition from manual operations to advanced automation. Full Article Data Capture Retail Supply Chain Exhibitions and Events
app Couchbase Capella advancements fuel development of adaptive applications By www.retailtechnologyreview.com Published On :: Couchbase, Inc., the cloud database platform company, has launched Capella Columnar on AWS, which helps organisations streamline the development of adaptive applications by enabling real-time data analysis alongside operational workloads within a single database platform. Full Article Data Capture Retail Supply Chain
app Combination Approach Shows Promise for Treating Rare, Aggressive Cancers By www.newswise.com Published On :: Tue, 12 Nov 2024 11:10:27 EST UCLA investigators have shown that that combining pembrolizumab, an immunotherapy drug, with standard chemotherapy can improve treatment outcomes for patients with small cell bladder cancer and small cell/neuroendocrine prostate cancer. Full Article
app Appealing to Voters Through Podcasts, Expert Explains Advantages By www.newswise.com Published On :: Fri, 08 Nov 2024 09:10:46 EST Virginia Tech communication professor Megan Duncan discusses why United States presidential candidates Donald Trump and Kamala Harris focused on podcasts in their voter outreach, and what benefits such media bring. Full Article
app American Sociological Association Appoints Heather Washington as Executive Director By www.newswise.com Published On :: Mon, 04 Nov 2024 10:00:57 EST The appointment is historic for ASA; Washington is the first person of color, and the first Minority Fellowship Program (MFP) alum named ASA executive director. Full Article
app Four Approaches to New Venture Creation: Taking Stock and Moving Forward By www.newswise.com Published On :: Fri, 08 Nov 2024 08:45:33 EST Full Article
app United Nations Ratifies Framework to Protect People on Cash Apps By www.newswise.com Published On :: Fri, 08 Nov 2024 09:05:00 EST University of Florida cybersecurity professor Kevin Butler developed the framework, which spells out guidance for countries to prevent fraud and abuse on mobile cash apps. Full Article
app K-pop Group SEVENTEEN Receives Certificate of Appreciation from Los Angeles By world.kbs.co.kr Published On :: Sat, 09 Nov 2024 14:34:14 +0900 [Politics] : K-pop boy band SEVENTEEN has received a certificate of appreciation from Los Angeles for their contribution to music and youth empowerment. Joshua, the LA-native of the 13-member group, accepted the honor on behalf of SEVENTEEN at the invitation of the LA City Council on Friday, local time. The ...[more...] Full Article Politics
app Gov't to Announce Interim Results from Audit into KFA, Nat'l Team Head Coach Appointment By world.kbs.co.kr Published On :: Tue, 24 Sep 2024 17:26:45 +0900 [Sports] : The government is expected to announce next Wednesday interim results from an audit into the Korea Football Association's(KFA) appointment of Hong Myung-bo as head coach of the men's national team. Yu In-chon, minister of culture, sports and tourism, told the parliamentary culture and sports ...[more...] Full Article Sports
app Gov’t Calls for Heavy Penalties for KFA Chief, Executives over Hong Myung-bo Appointment By world.kbs.co.kr Published On :: Tue, 05 Nov 2024 15:05:13 +0900 [Sports] : The sports ministry recommended on Tuesday that the Korea Football Association(KFA) take strong disciplinary action against its executives following an audit of the governing body. Following the monthslong audit, the ministry concluded that at least suspensions would be necessary for KFA President Chung ...[more...] Full Article Sports
app Supermoon to Appear Thursday Night By world.kbs.co.kr Published On :: Mon, 14 Oct 2024 17:05:35 +0900 [Science] : A "supermoon" will occur Thursday night for the first time in 14 months, making the full moon appear brighter and larger than usual. According to the National Gwacheon Science Museum on Monday, it will be the first supermoon since August 31, 2023, rising over Seoul at 5:38 p.m. Thursday and setting at ...[more...] Full Article Science
app Unlocking Efficiency: How a Route Planner App Can Save Time and Reduce Stress By auto.howstuffworks.com Published On :: Tue, 20 Feb 2024 18:32:02 -0500 A route planner app takes the guesswork out of your commute and helps you navigate through the chaos with ease. No more sitting in bumper-to-bumper traffic, feeling frustrated and stressed. Full Article
app The Best Truck Route GPS Apps By auto.howstuffworks.com Published On :: Tue, 20 Feb 2024 18:34:02 -0500 Truck route GPS apps are powerful tools that help commercial truck drivers plan and navigate their routes effectively. Unlike traditional GPS apps, truck route GPS apps take into account the specific requirements of commercial vehicles, such as weight restrictions, low bridges, and truck-friendly parking. These apps provide accurate turn-by-turn directions, real-time traffic updates, and advanced route optimization algorithms to ensure that truck drivers reach their destinations efficiently and safely. Full Article
app 10 Sweetest Apples to Bake, Make Applesauce, or Eat Fresh By recipes.howstuffworks.com Published On :: Wed, 21 Aug 2024 10:15:02 -0400 Apples are nature's delicious and nutritious candy, with a staggering 7,500 varieties grown around the globe. Even the sweetest apples are healthy alternatives to sugary sweets — making them a great way to indulge your cravings without racking up the calories. Whether you're a fan of the crisp, refreshing crunch or more the type to bake the fruit into an apple pie, you really can't go wrong. Full Article
app Top 6 Privacy and Security Apps to Safeguard Your Digital Life By computer.howstuffworks.com Published On :: Tue, 16 Jul 2024 11:44:37 -0400 In a world where digital privacy is increasingly important, finding the right tools to protect your data is essential. With mobile phones becoming central to our lives, it's crucial to choose apps that prioritize privacy. Full Article
app What Happens in Aquarius Season? A Deep Dive Into Its Cosmic Influence By entertainment.howstuffworks.com Published On :: Mon, 11 Nov 2024 05:00:04 -0500 Explore Aquarius Season's unique energy, from innovation to social connection. Learn how this zodiac period influences creativity, relationships, and self-expression. Full Article
app BGS completes first mapping expedition to Ascension Island - British Geological Survey By news.google.com Published On :: Mon, 11 Dec 2023 08:00:00 GMT BGS completes first mapping expedition to Ascension Island British Geological Survey Full Article
app New appointments to BGS Science Advisory Committee - British Geological Survey By news.google.com Published On :: Thu, 29 Aug 2024 07:00:00 GMT New appointments to BGS Science Advisory Committee British Geological Survey Full Article
app X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis By journals.iucr.org Published On :: 2024-01-01 The synthesis of a chiral isothiourea, namely, (4aR,8aR)-3-phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-b]thiazol-9-ium bromide, C15H17N2S+·Br−, with potential organocatalytic and anti-inflammatory activity is reported. The preparation of the heterocycle of interest was carried out in two high-yielding steps. The hydrobromide salt of the isothiourea of interest provided suitable crystals for X-ray diffraction analysis, the results of which are reported. Salient observations from this analysis are the near perpendicular arrangement of the phenyl ring and the mean plane of the heterocycle. This conformational characteristic may be relevant with regard the stereoselectivity induced by the chiral isothiourea in asymmetric reactions. Furthermore, evidence was found for the existence of an S...Br− halogen bond. Full Article text
app Online carbohydrate 3D structure validation with the Privateer web app By journals.iucr.org Published On :: 2024-01-24 Owing to the difficulties associated with working with carbohydrates, validating glycan 3D structures prior to deposition into the Protein Data Bank has become a staple of the structure-solution pipeline. The Privateer software provides integrative methods for the validation, analysis, refinement and graphical representation of 3D atomic structures of glycans, both as ligands and as protein modifiers. While Privateer is free software, it requires users to install any of the structural biology software suites that support it or to build it from source code. Here, the Privateer web app is presented, which is always up to date and available to be used online (https://privateer.york.ac.uk) without installation. This self-updating tool, which runs locally on the user's machine, will allow structural biologists to simply and quickly analyse carbohydrate ligands and protein glycosylation from a web browser whilst retaining all confidential information on their devices. Full Article text
app Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction By journals.iucr.org Published On :: Direct measurements have been taken of nanoscale domain structure in ferroelectric lead zirconate titanate around a grain boundary. Characterizing the evolution of this structure under an electric field is critical for predicting dielectric and piezoelectric response. Full Article text
app Advanced EXAFS analysis techniques applied to the L-edges of the lanthanide oxides By journals.iucr.org Published On :: The L-edge EXAFS of the entire set of lanthanide oxides were collected and modeled, taking into consideration the aggregation of inequivalent absorbing sites, geometric parameterization of the crystal lattice and multielectron excitation removal. Full Article text
app Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction By journals.iucr.org Published On :: 2024-10-29 The effect of an electric field on local domain structure near a 24° tilt grain boundary in a 200 nm-thick Pb(Zr0.2Ti0.8)O3 bi-crystal ferroelectric film was probed using synchrotron nanodiffraction. The bi-crystal film was grown epitaxially on SrRuO3-coated (001) SrTiO3 24° tilt bi-crystal substrates. From the nanodiffraction data, real-space maps of the ferroelectric domain structure around the grain boundary prior to and during application of a 200 kV cm−1 electric field were reconstructed. In the vicinity of the tilt grain boundary, the distributions of densities of c-type tetragonal domains with the c axis aligned with the film normal were calculated on the basis of diffracted intensity ratios of c- and a-type domains and reference powder diffraction data. Diffracted intensity was averaged along the grain boundary, and it was shown that the density of c-type tetragonal domains dropped to ∼50% of that of the bulk of the film over a range ±150 nm from the grain boundary. This work complements previous results acquired by band excitation piezoresponse force microscopy, suggesting that reduced nonlinear piezoelectric response around grain boundaries may be related to the change in domain structure, as well as to the possibility of increased pinning of domain wall motion. The implications of the results and analysis in terms of understanding the role of grain boundaries in affecting the nonlinear piezoelectric and dielectric responses of ferroelectric materials are discussed. Full Article text
app Stability of inorganic ionic structures: the uniformity approach By journals.iucr.org Published On :: 2024-10-14 The crystal structure uniformity is numerically estimated as the standard deviation of the crystal space quantizer 〈G3〉. This criterion has been applied to explore the uniformity of ionic sublattices in 21465 crystal structures of inorganic ionic compounds. In most cases, at least one kind of sublattice (whole ionic lattice, cationic or anionic sublattice) was found to be highly uniform with a small 〈G3〉 value. Non-uniform structures appeared to be either erroneous or essentially non-ionic. As a result, a set of uniformity criteria is proposed for the estimation of the stability of ionic crystal structures. Full Article text
app Heitt Mjölnir: a heated miniature triaxial apparatus for 4D synchrotron microtomography By journals.iucr.org Published On :: 2024-01-01 Third- and fourth-generation synchrotron light sources with high fluxes and beam energies enable the use of innovative X-ray translucent experimental apparatus. These experimental devices access geologically relevant conditions whilst enabling in situ characterization using the spatial and temporal resolutions accessible at imaging beamlines. Here, Heitt Mjölnir is introduced, a heated miniature triaxial rig based on the design of Mjölnir, but covering a wider temperature range and larger sample volume at similar pressure capacities. This device is designed to investigate coupled thermal, chemical, hydraulic and mechanical processes from grain to centimetre scales using cylindrical samples of 10 mm × 20 mm (diameter × length). Heitt Mjölnir can simultaneously reach confining (hydraulic) pressures of 30 MPa and 500 MPa of axial stress with independently controlled sample pore fluid pressure < 30 MPa. This internally heated apparatus operates to temperatures up to 573 K with a minimal vertical thermal gradient in the sample of <0.3 K mm−1. This new apparatus has been deployed in operando studies at the TOMCAT (Swiss Light Source), I12 JEEP (Diamond Light Source) and PSICHÉ (Synchrotron SOLEIL) beamlines for 4D X-ray microtomography with scan intervals of a few minutes. Heitt Mjölnir is portable and modular, allowing a wide range of 4D characterizations of low-grade metamorphism and deformational processes. It enables spatially and temporally resolved fluid–rock interaction studies at conditions of crustal reservoirs and is suitable for characterization of material properties in geothermal, carbonation or subsurface gas storage applications. Technical drawings and an operation guide are included in this publication. Full Article text
app A new modular framework for high-level application development at HEPS By journals.iucr.org Published On :: 2024-02-01 As a representative of the fourth-generation light sources, the High Energy Photon Source (HEPS) in Beijing, China, utilizes a multi-bend achromat lattice to obtain an approximately 100 times emittance reduction compared with third-generation light sources. New technologies bring new challenges to operate the storage ring. In order to meet the beam commissioning requirements of HEPS, a new framework for the development of high-level applications (HLAs) has been created. The key part of the new framework is a dual-layer physical module to facilitate the seamless fusion of physical simulation models with the real machine, allowing for fast switching between different simulation models to accommodate the various simulation scenarios. As a framework designed for development of physical applications, all variables are based on physical quantities. This allows physicists to analytically assess measurement parameters and optimize machine parameters in a more intuitive manner. To enhance both extensibility and adaptability, a modular design strategy is utilized, partitioning the entire framework into discrete modules in alignment with the requirements of HLA development. This strategy not only facilitates the independent development of each module but also minimizes inter-module coupling, thereby simplifying the maintenance and expansion of the entire framework. To simplify the development complexity, the design of the new framework is implemented using Python and is called Python-based Accelerator Physics Application Set (Pyapas). Taking advantage of Python's flexibility and robust library support, we are able to develop and iterate quickly, while also allowing for seamless integration with other scientific computing applications. HLAs for both the HEPS linac and booster have been successfully developed. During the beam commissioning process at the linac, Pyapas's ease of use and reliability have significantly reduced the time required for the beam commissioning operators. As a development framework for HLA designed for the new-generation light sources, Pyapas has the versatility to be employed with HEPS, as well as with other comparable light sources, due to its adaptability. Full Article text
app Mapping of lithium ion concentrations in 3D structures through development of in situ correlative imaging of X-ray Compton scattering-computed tomography By journals.iucr.org Published On :: 2024-06-05 Understanding the correlation between chemical and microstructural properties is critical for unraveling the fundamental relationship between materials chemistry and physical structures that can benefit materials science and engineering. Here, we demonstrate novel in situ correlative imaging of the X-ray Compton scattering computed tomography (XCS-CT) technique for studying this fundamental relationship. XCS-CT can image light elements that do not usually exhibit strong signals using other X-ray characterization techniques. This paper describes the XCS-CT setup and data analysis method for calculating the valence electron momentum density and lithium-ion concentration, and provides two examples of spatially and temporally resolved chemical properties inside batteries in 3D. XCS-CT was applied to study two types of rechargeable lithium batteries in standard coin cell casings: (1) a lithium-ion battery containing a cathode of bespoke microstructure and liquid electrolyte, and (2) a solid-state battery containing a solid-polymer electrolyte. The XCS-CT technique is beneficial to a wide variety of materials and systems to map chemical composition changes in 3D structures. Full Article text
app Double-edge scan wavefront metrology and its application in crystal diffraction wavefront measurements By journals.iucr.org Published On :: 2024-07-29 Achieving diffraction-limited performance in fourth-generation synchrotron radiation sources demands monochromator crystals that can preserve the wavefront across an unprecedented extensive range. There is an urgent need for techniques of absolute crystal diffraction wavefront measurement. At the Beijing Synchrotron Radiation Facility (BSRF), a novel edge scan wavefront metrology technique has been developed. This technique employs a double-edge tracking method, making diffraction-limited level absolute crystal diffraction wavefront measurement a reality. The results demonstrate an equivalent diffraction surface slope error below 70 nrad (corresponding to a wavefront phase error of 4.57% λ) r.m.s. within a nearly 6 mm range for a flat crystal in the crystal surface coordinate. The double-edge structure contributes to exceptional measurement precision for slope error reproducibility, achieving levels below 15 nrad (phase error reproducibility < λ/100) even at a first-generation synchrotron radiation source. Currently, the measurement termed double-edge scan (DES) has already been regarded as a critical feedback mechanism in the fabrication of next-generation crystals. Full Article text
app MLgrating: a program for simulating multilayer gratings for tender X-ray applications By journals.iucr.org Published On :: 2024-08-01 Multilayer gratings are increasingly popular optical elements at X-ray beamlines, as they can provide much higher photon flux in the tender X-ray range compared with traditional single-layer coated gratings. While there are several proprietary software tools that provide the functionality to simulate the efficiencies of such gratings, until now the X-ray community has lacked an open-source alternative. Here MLgrating is presented, a program for simulating the efficiencies of both multilayer gratings and single-layer coated gratings for X-ray applications. MLgrating is benchmarked by comparing its output with that of other software tools and plans are discussed for how the program could be extended in the future. Full Article text
app Demonstration of full polarization control of soft X-ray pulses with Apple X undulators at SwissFEL using recoil ion momentum spectroscopy By journals.iucr.org Published On :: 2024-08-09 The ability to freely control the polarization of X-rays enables measurement techniques relying on circular or linear dichroism, which have become indispensable tools for characterizing the properties of chiral molecules or magnetic structures. Therefore, the demand for polarization control in X-ray free-electron lasers is increasing to enable polarization-sensitive dynamical studies on ultrafast time scales. The soft X-ray branch Athos of SwissFEL was designed with the aim of providing freely adjustable and arbitrary polarization by building its undulator solely from modules of the novel Apple X type. In this paper, the magnetic model of the linear inclined and circular Apple X polarization schemes are studied. The polarization is characterized by measuring the angular electron emission distributions of helium for various polarizations using cold target recoil ion momentum spectroscopy. The generation of fully linear polarized light of arbitrary angle, as well as elliptical polarizations of varying degree, are demonstrated. Full Article text
app Applying 3D ED/MicroED workflows toward the next frontiers By journals.iucr.org Published On :: 2024-05-07 We report on the latest advancements in Microcrystal Electron Diffraction (3D ED/MicroED), as discussed during a symposium at the National Center for CryoEM Access and Training housed at the New York Structural Biology Center. This snapshot describes cutting-edge developments in various facets of the field and identifies potential avenues for continued progress. Key sections discuss instrumentation access, research applications for small molecules and biomacromolecules, data collection hardware and software, data reduction software, and finally reporting and validation. 3D ED/MicroED is still early in its wide adoption by the structural science community with ample opportunities for expansion, growth, and innovation. Full Article text
app Synthesis of organotin(IV) heterocycles containing a xanthenyl group by a Barbier approach via ultrasound activation: synthesis, crystal structure and Hirshfeld surface analysis By journals.iucr.org Published On :: 2024-07-25 A series of organotin heterocycles of general formula [{Me2C(C6H3CH2)2O}SnR2] [R = methyl (Me, 4), n-butyl (n-Bu, 5), benzyl (Bn, 6) and phenyl (Ph, 7)] was easily synthesized by a Barbier-type reaction assisted by the sonochemical activation of metallic magnesium. The 119Sn{1H} NMR data for all four compounds confirm the presence of a central Sn atom in a four-coordinated environment in solution. Single-crystal X-ray diffraction studies for 17,17-dimethyl-7,7-diphenyl-15-oxa-7-stannatetracyclo[11.3.1.05,16.09,14]heptadeca-1,3,5(16),9(14),10,12-hexaene, [Sn(C6H5)2(C17H16O)], 7, at 100 and 295 K confirmed the formation of a mononuclear eight-membered heterocycle, with a conformation depicted as boat–chair, resulting in a weak Sn⋯O interaction. The Sn and O atoms are surrounded by hydrophobic C—H bonds. A Hirshfeld surface analysis of 7 showed that the eight-membered heterocycles are linked by weak C—H⋯π, π–π and H⋯H noncovalent interactions. The pairwise interaction energies showed that the cohesion between the heterocycles are mainly due to dispersion forces. Full Article text
app A service-based approach to cryoEM facility processing pipelines at eBIC By journals.iucr.org Published On :: 2024-02-20 Electron cryo-microscopy image-processing workflows are typically composed of elements that may, broadly speaking, be categorized as high-throughput workloads which transition to high-performance workloads as preprocessed data are aggregated. The high-throughput elements are of particular importance in the context of live processing, where an optimal response is highly coupled to the temporal profile of the data collection. In other words, each movie should be processed as quickly as possible at the earliest opportunity. The high level of disconnected parallelization in the high-throughput problem directly allows a completely scalable solution across a distributed computer system, with the only technical obstacle being an efficient and reliable implementation. The cloud computing frameworks primarily developed for the deployment of high-availability web applications provide an environment with a number of appealing features for such high-throughput processing tasks. Here, an implementation of an early-stage processing pipeline for electron cryotomography experiments using a service-based architecture deployed on a Kubernetes cluster is discussed in order to demonstrate the benefits of this approach and how it may be extended to scenarios of considerably increased complexity. Full Article text
app Comparison of two crystal polymorphs of NowGFP reveals a new conformational state trapped by crystal packing By journals.iucr.org Published On :: 2024-09-02 Crystal polymorphism serves as a strategy to study the conformational flexibility of proteins. However, the relationship between protein crystal packing and protein conformation often remains elusive. In this study, two distinct crystal forms of a green fluorescent protein variant, NowGFP, are compared: a previously identified monoclinic form (space group C2) and a newly discovered orthorhombic form (space group P212121). Comparative analysis reveals that both crystal forms exhibit nearly identical linear assemblies of NowGFP molecules interconnected through similar crystal contacts. However, a notable difference lies in the stacking of these assemblies: parallel in the monoclinic form and perpendicular in the orthorhombic form. This distinct mode of stacking leads to different crystal contacts and induces structural alteration in one of the two molecules within the asymmetric unit of the orthorhombic crystal form. This new conformational state captured by orthorhombic crystal packing exhibits two unique features: a conformational shift of the β-barrel scaffold and a restriction of pH-dependent shifts of the key residue Lys61, which is crucial for the pH-dependent spectral shift of this protein. These findings demonstrate a clear connection between crystal packing and alternative conformational states of proteins, providing insights into how structural variations influence the function of fluorescent proteins. Full Article text
app Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica By journals.iucr.org Published On :: 2024-03-01 Leishmaniasis is a neglected parasitic tropical disease with numerous clinical manifestations. One of the causative agents of cutaneous leishmaniasis (CL) is Leishmania tropica (L. tropica) known for causing ulcerative lesions on the skin. The adverse effects of the recommended available drugs, such as amphotericin B and pentavalent antimonial, and the emergence of drug resistance in parasites, mean the search for new safe and effective anti-leishmanial agents is crucial. Miltefosine (MIL) was the first recommended oral medication, but its use is now limited because of the rapid emergence of resistance. Pharmaceutical cocrystallization is an effective method to improve the physicochemical and biological properties of active pharmaceutical ingredients (APIs). Herein, we describe the cocrystallization of coumarin-3-carboxylic acid (CU, 1a; 2-oxobenzopyrane-3-carboxylic acid, C10H6O4) with five coformers [2-amino-3-bromopyridine (1b), 2-amino-5-(trifluoromethyl)-pyridine (1c), 2-amino-6-methylpyridine (1d), p-aminobenzoic acid (1e) and amitrole (1f)] in a 1:1 stoichiometric ratio via the neat grinding method. The cocrystals 2–6 obtained were characterized via single-crystal X-ray diffraction, powder X-ray diffraction, differential scanning calorimetry and thermogravimetric analysis, as well as Fourier transform infrared spectroscopy. Non-covalent interactions, such as van der Waals, hydrogen bonding, C—H⋯π and π⋯π interactions contribute significantly towards the packing of a crystal structure and alter the physicochemical and biological activity of CU. In this research, newly synthesized cocrystals were evaluated for their anti-leishmanial activity against the MIL-resistant L. tropica and cytotoxicity against the 3T3 (normal fibroblast) cell line. Among the non-cytotoxic cocrystals synthesized (2–6), CU:1b (2, IC50 = 61.83 ± 0.59 µM), CU:1c (3, 125.7 ± 1.15 µM) and CU:1d (4, 48.71 ± 0.75 µM) appeared to be potent anti-leishmanial agents and showed several-fold more anti-leishmanial potential than the tested standard drug (MIL, IC50 = 169.55 ± 0.078 µM). The results indicate that cocrystals 2–4 are promising anti-leishmanial agents which require further exploration. Full Article text
app Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches By journals.iucr.org Published On :: 2024-08-27 The TIR (Toll/interleukin-1 receptor) domain represents a vital structural element shared by proteins with roles in immunity signalling pathways across phyla (from humans and plants to bacteria). Decades of research have finally led to identifying the key features of the molecular basis of signalling by these domains, including the formation of open-ended (filamentous) assemblies (responsible for the signalling by cooperative assembly formation mechanism, SCAF) and enzymatic activities involving the cleavage of nucleotides. We present a historical perspective of the research that led to this understanding, highlighting the roles that different structural methods played in this process: X-ray crystallography (including serial crystallography), microED (micro-crystal electron diffraction), NMR (nuclear magnetic resonance) spectroscopy and cryo-EM (cryogenic electron microscopy) involving helical reconstruction and single-particle analysis. This perspective emphasizes the complementarity of different structural approaches. Full Article text
app Crossing length scales: X-ray approaches to studying the structure of biological materials By journals.iucr.org Published On :: 2024-08-28 Biological materials have outstanding properties. With ease, challenging mechanical, optical or electrical properties are realised from comparatively `humble' building blocks. The key strategy to realise these properties is through extensive hierarchical structuring of the material from the millimetre to the nanometre scale in 3D. Though hierarchical structuring in biological materials has long been recognized, the 3D characterization of such structures remains a challenge. To understand the behaviour of materials, multimodal and multi-scale characterization approaches are needed. In this review, we outline current X-ray analysis approaches using the structures of bone and shells as examples. We show how recent advances have aided our understanding of hierarchical structures and their functions, and how these could be exploited for future research directions. We also discuss current roadblocks including radiation damage, data quantity and sample preparation, as well as strategies to address them. Full Article text
app Elastic and inelastic strain in submicron-thick ZnO epilayers grown on r-sapphire substrates by metal–organic vapour phase deposition By journals.iucr.org Published On :: 2024-02-13 A significant part of the present and future of optoelectronic devices lies on thin multilayer heterostructures. Their optical properties depend strongly on strain, being essential to the knowledge of the stress level to optimize the growth process. Here the structural and microstructural characteristics of sub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by metal–organic chemical vapour deposition are studied. Morphological and structural studies have been made using scanning electron microscopy and high-resolution X-ray diffraction. Plastic unit-cell distortion and corresponding strain have been determined as a function of film thickness. A critical thickness has been observed as separating the non-elastic/elastic states with an experimental value of 150–200 nm. This behaviour has been confirmed from ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy measurements. An equation that gives the balance of strains is proposed as an interesting method to experimentally determine this critical thickness. It is concluded that in the thinnest films an elongation of the Zn—O bond takes place and that the plastic strained ZnO films relax through nucleation of misfit dislocations, which is a consequence of three-dimensional surface morphology. Full Article text
app Importance of powder diffraction raw data archival in a curated database for materials science applications By journals.iucr.org Published On :: 2024-08-26 In recent years, there is a significant interest from the crystallographic and materials science communities to have access to raw diffraction data. The effort in archiving raw data for access by the user community is spearheaded by the International Union of Crystallography (IUCr) Committee on Data. In materials science, where powder diffraction is extensively used, the challenge in archiving raw data is different to that from single crystal data, owing to the very nature of the contributions involved. Powder diffraction (X-ray or neutron) data consist of contributions from the material under study as well as instrument specific parameters. Having raw powder diffraction data can be essential in cases of analysing materials with poor crystallinity, disorder, micro structure (size/strain) etc. Here, the initiative and progress made by the International Centre for Diffraction Data (ICDDR) in archiving powder X-ray diffraction raw data in the Powder Diffraction FileTM (PDFR) database is outlined. The upcoming 2025 release of the PDF-5+ database will have more than 20 800 raw powder diffraction patterns that are available for reference. Full Article text
app Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship By journals.iucr.org Published On :: 2024-09-10 In recent decades, sustained theoretical and software developments have clearly established that representation analysis and magnetic symmetry groups are complementary concepts that should be used together in the investigation and description of magnetic structures. Historically, they were considered alternative approaches, but currently, magnetic space groups and magnetic superspace groups can be routinely used together with representation analysis, aided by state-of-the-art software tools. After exploring the historical antagonism between these two approaches, we emphasize the significant advancements made in understanding and formally describing magnetic structures by embracing their combined use. Full Article text
app Crystal structure of a tris(2-aminoethyl)methane capped carbamoylmethylphosphine oxide compound By journals.iucr.org Published On :: 2024-08-30 The molecular structure of the tripodal carbamoylmethylphosphine oxide compound diethyl {[(5-[2-(diethoxyphosphoryl)acetamido]-3-{2-[2-(diethoxyphosphoryl)acetamido]ethyl}pentyl)carbamoyl]methyl}phosphonate, C25H52N3O12P3, features six intramolecular hydrogen-bonding interactions. The phosphonate groups have key bond lengths ranging from 1.4696 (12) to 1.4729 (12) Å (P=O), 1.5681 (11) to 1.5811 (12) Å (P—O) and 1.7881 (16) to 1.7936 (16) Å (P—C). Each amide group adopts a nearly perfect trans geometry, and the geometry around each phophorus atom resembles a slightly distorted tetrahedron. Full Article text
app The Pixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches By journals.iucr.org Published On :: 2024-02-12 Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code. Full Article text