all KFA Rebuts Findings of Sports Ministry's Probe on Hiring of Nat'l Football Coach By world.kbs.co.kr Published On :: Wed, 02 Oct 2024 17:53:21 +0900 [Sports] : The Korea Football Association(KFA) has rebutted the findings of a sports ministry investigation that found the association violated its own rules when it hired Hong Myung-bo as head coach of the national football team. In a statement released Wednesday, shortly after the ministry released the interim ...[more...] Full Article Sports
all Culture Minister: Won't Allow KFA President' Chung Mong-gyu's 4th Term By world.kbs.co.kr Published On :: Mon, 07 Oct 2024 18:10:31 +0900 [Sports] : Culture minister Yu In-chon has reiterated that he will not approve the fourth term of Korea Football Association(KFA) President Chung Mong-gyu. Yu revealed the stance on Monday during the parliamentary culture committee’s inspection of government agencies when asked whether he will grant approval ...[more...] Full Article Sports
all Men's Football Team to Face Jordan in World Cup Qualifier without Captain Son By world.kbs.co.kr Published On :: Thu, 10 Oct 2024 14:54:45 +0900 [Sports] : The South Korean men's national football team is set to face Jordan in the third round of 2026 FIFA World Cup qualifiers. The qualifying match between the national team, led by head coach Hong Myung-bo, and Jordan at Amman International Stadium is scheduled to begin at 11 p.m. Thursday, Korea time. While ...[more...] Full Article Sports
all Men's National Football Team Face Iraq in World Cup Qualifier By world.kbs.co.kr Published On :: Tue, 15 Oct 2024 15:15:11 +0900 [Sports] : The South Korean men's national football team faces Iraq in the World Cup qualifier match on Tuesday night at home. Considered the toughest opponent for South Korea in the third round of the Asian qualifiers, a win against the Middle Eastern squad will give the Taegeuk Warriors a huge boost in their ...[more...] Full Article Sports
all Prosecutors Seek Four-Year Sentence for Footballer Who Admitted Secretly Filming Sex Acts By world.kbs.co.kr Published On :: Wed, 16 Oct 2024 13:47:54 +0900 [Sports] : Prosecutors are seeking a four-year prison term for football forward Hwang Ui-jo, who has admitted to filming sexual encounters without his partners’ consent. The 32-year-old footballer, who plays for the Turkish Süper Lig club Alanyaspor, entered the guilty plea Wednesday at the Seoul Central District ...[more...] Full Article Sports
all Golfer An Byeong-hun Wins Genesis Championship After All-Korean Playoff By world.kbs.co.kr Published On :: Mon, 28 Oct 2024 15:08:48 +0900 [Sports] : South Korean golfer An Byeong-hun claimed his first DP World Tour victory in nine years, defeating compatriot Kim Joo-hyung on Sunday in a playoff on home soil. At Jack Nicklaus Golf Club Korea in Incheon, during the final round of the 2024 Genesis Championship, An secured his second career win on the DP ...[more...] Full Article Sports
all 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
all Unusually Hot September to Ease This Weekend By world.kbs.co.kr Published On :: Wed, 18 Sep 2024 14:00:32 +0900 [Science] : Korea is experiencing an unusually hot September, with thermometers reaching up to 38 degrees Celsius in Gokseong, South Jeolla Province, and Jinju, South Gyeongsang Province, on Tuesday. Temperatures in most regions in the south and inland areas of the Chungcheong provinces, including Gwangju; Namwon, ...[more...] Full Article Science
all Gov't Holds Annual Silicon Valley Expo to Support S. Korean Firms in AI, Digital Sectors By world.kbs.co.kr Published On :: Sat, 28 Sep 2024 16:35:08 +0900 [Science] : The government held an annual conference and exhibition at Silicon Valley in the U.S. to give support to South Korean firms in the AI and digital sectors making inroads into the U.S. market. According to the ICT ministry on Saturday, the two-day K-Global@Silicon Valley 2024, marking its 13th year, ...[more...] Full Article Science
all Top Security Aide: S. Korea-US Alliance Benefits Both Countries By world.kbs.co.kr Published On :: Tue, 12 Nov 2024 15:37:27 +0900 [Politics] : National security adviser Shin Won-sik said South Korea is no longer the sole beneficiary of the South Korea-U.S. alliance, pledging to defend the country’s core interests as a partner state that contributes to regional and global security and prosperity. In a keynote speech at the 2024 Global Dialogue ...[more...] Full Article Politics
all KFA Revises Rules on Selecting Head Coach of Nat'l Football Team By world.kbs.co.kr Published On :: Tue, 12 Nov 2024 17:56:28 +0900 [Sports] : The Korea Football Association(KFA) has revised its regulations on selecting the head coach of the national football team in a bid to boost the competitiveness and efficiency in operating the team. Following a meeting of its board of directors in Seoul on Tuesday, the association said that in order to ...[more...] Full Article Sports
all Opposition Party to Protest First Couple at Gwanghwamun Rally By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 14:16:29 +0900 [Politics] : The main opposition Democratic Party(DP) will stage a rally this weekend to denounce alleged influence peddling by President Yoon Suk Yeol and first lady Kim Keon-hee and call for a special counsel probe. DP spokesperson Hwang Jung-a said Wednesday that the party will hold the rally in Seoul’s ...[more...] Full Article Politics
all How Many Languages Are There? Literally Thousands By people.howstuffworks.com Published On :: Fri, 01 Nov 2024 10:30:03 -0400 Languages exist as ever-evolving systems of human communication that go beyond complex grammar or words you could learn from a quick search on Google Translate. Language consists of body language, social cues and mother tongue idioms that are shaped by culture and context. That said, how many languages are there in our vast world? Full Article
all 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
all Exhibit to Highlight Calligraphy by Korean Independence Fighter Ahn Jung-geun By world.kbs.co.kr Published On :: Wed, 23 Oct 2024 15:41:15 +0900 [Culture] : Calligraphy by the late Korean independence fighter Ahn Jung-geun will soon be on display for the South Korean public. According to the National Museum of Korean Contemporary History, a special exhibition on Ahn’s writings will open Thursday in cooperation with the Ahn Junggeun Memorial Association ...[more...] Full Article Culture
all Scallions vs. Green Onions: What's the Difference? By recipes.howstuffworks.com Published On :: Tue, 16 Jul 2024 11:45:18 -0400 You've probably seen people and recipes use the terms "scallions" and "green onions" interchangeably — and for once, the conflation is correct. When it comes to distinguishing scallions vs. green onions, these terms describe the same vegetable. Full Article
all 20 Group Costume Ideas for Halloween By lifestyle.howstuffworks.com Published On :: Mon, 07 Oct 2024 11:58:18 -0400 Halloween is around the corner, and it’s time to brainstorm the best group costume ideas for you and your friends. Whether you’re going to a Halloween party, trick-or-treating or entering a costume contest, the key to success is creativity, coordination and a dash of humor. Full Article
all 30 Halloween Costumes Ideas That Are DIY-Friendly By lifestyle.howstuffworks.com Published On :: Mon, 21 Oct 2024 10:20:02 -0400 We've all been there: Spooky season has arrived, and you don't have any costume ideas for Halloween. Whether you're a casual fan of the holiday who is looking for a good Halloween costume, or a long time devotee of All Hallow's Eve who wants to top last year's effort, we've got you covered with some great Halloween costume ideas. Full Article
all Is Virgo and Capricorn Compatibility Solid? Discover the Strengths and Challenges By entertainment.howstuffworks.com Published On :: Sun, 10 Nov 2024 05:15:02 -0500 s Virgo and Capricorn compatibility strong? Discover how these earth signs connect in love, friendship, and marriage with shared values, loyalty, and mutual support. Full Article
all No. of Economically Inactive People Increases 245,000 On-Year in August By world.kbs.co.kr Published On :: Wed, 06 Nov 2024 16:17:04 +0900 [Economy] : The number of economically inactive South Koreans increased by 245-thousand on-year in August. According to Statistics Korea on Wednesday, nearly two-point-57 million people were neither working nor looking for work. Those in their 60s made up 36-point-three percent of the total, while people in their ...[more...] Full Article Economy
all Exports Fall 17.8% for First 10 Days of November By world.kbs.co.kr Published On :: Mon, 11 Nov 2024 10:10:10 +0900 [Economy] : Exports fell more than 17 percent year-on-year in the first ten days of November because there were fewer working days. According to preliminary data from the Korea Customs Service on Monday, the country’s outbound shipments reached 14-point-nine billion U.S. dollars during the cited period, down ...[more...] Full Article Economy
all KOSDAQ Falls below 700 for First Time in 2 Months By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 11:20:48 +0900 [Economy] : South Korea’s tech-laden KOSDAQ fell below the 700 mark during trading for the first time in two months. As of 10:12 a.m. Wednesday, the secondary KOSDAQ market stood at 697-point-94, down 12-point-58 points or one-point-77 percent from the previous day. It marks the first time the KOSDAQ has ...[more...] Full Article Economy
all Small earthquake detected on Shropshire-Staffordshire border - BBC.com By news.google.com Published On :: Fri, 19 Apr 2024 07:00:00 GMT Small earthquake detected on Shropshire-Staffordshire border BBC.com Full Article
all New research supports conservation of fallow deer across Europe - British Geological Survey By news.google.com Published On :: Tue, 16 Apr 2024 10:05:04 GMT New research supports conservation of fallow deer across Europe British Geological Survey Full Article
all Small earthquake recorded under Powys town - Powys County Times By news.google.com Published On :: Sun, 29 Sep 2024 07:00:00 GMT Small earthquake recorded under Powys town Powys County Times Full Article
all Geochemistry and health in the Kenyan Rift Valley - British Geological Survey By news.google.com Published On :: Thu, 01 Aug 2024 11:06:32 GMT Geochemistry and health in the Kenyan Rift Valley British Geological Survey Full Article
all Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7 By journals.iucr.org Published On :: A detailed structural characterization of the δ1-MnZn9.7 phase is presented. Full Article text
all From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®) By journals.iucr.org Published On :: The crystal structure of calcium atorvastatin trihydrate was redetermined from previously published synchrotron powder diffraction data to give a much-improved agreement with two independent density-functional theory calculations. Full Article text
all Seed layer formation by deposition of micro-crystallites on a revolving substrate: modeling of the effective linear elastic, piezoelectric, and dielectric coefficients By journals.iucr.org Published On :: The rotating substrate method of crystallite deposition is modeled, allowing computation of effective material coefficients of the layers resulting from the averaging. A worked numerical example particularized to 6mm ZnO is provided. Full Article text
all Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7 By journals.iucr.org Published On :: 2024-10-02 A detailed structural analysis of the Zn-rich δ1-MnZn9.7 phase using single-crystal X-ray diffraction is presented. The δ1 phase has been synthesized by the high-temperature synthetic route. The structure crystallizes in space group P63/mmc (Pearson symbol hP556) with unit-cell parameters: a = b = 12.9051 (2) Å and c = 57.640 (1) Å. The 556 atoms are distributed over 52 Wyckoff positions in the hexagonal unit cell: seven ordered Mn sites, 37 ordered Zn sites and eight positionally disordered Zn sites. The structure predominantly consists of Frank–Kasper polyhedra (endohedral icosahedra Zn12 and icosioctahedron Zn16) and four distinct types of glue Zn atoms. The structure comprises a 127-atom supercluster (Mn13Zn114), a 38-atom extended Pearce cluster (Mn3Zn35), a 46-atom L-tetrahedron (Mn4Zn42), a Friauf polyhedron (Zn17), a disordered icosahedral cluster (MnZn12) and four glue Zn atoms. Positionally disordered Zn sites around an Mn site can be visualized as the superimposition of three differently oriented Zn12 icosahedra. Full Article text
all From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®) By journals.iucr.org Published On :: 2024-10-08 With ever-improving quantum-mechanical computational methods, the accuracy requirements for experimental crystal structures increase. The crystal structure of calcium atorvastatin trihydrate, which has 56 degrees of freedom when determined with a real-space algorithm, was determined from powder diffraction data by Hodge et al. [Powder Diffr. (2020), 35, 136–143]. The crystal structure was a good fit to the experimental data, indicating that the electron density had been captured essentially correctly, but two independent quantum-mechanical calculations disagreed with the experimental structure and with each other. Using the same experimental data, the crystal structure was redetermined from scratch and it was shown that it can be reproduced within a root-mean-square Cartesian displacement of 0.1 Å by two independent quantum-mechanical calculations. The consequences for the calculated energies and solubilities are described. Full Article text
all 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
all Crystal structures of three uranyl–acetate–bipyridine complexes crystallized from hydraulic fracking fluid By journals.iucr.org Published On :: 2024-01-01 Hydraulic fracking exposes shale plays to acidic hydraulic fracking fluid (HFF), releasing toxic uranium (U) along with the desired oil and gas. With no existing methods to ensure U remains sequestered in the shale, this study sought to add organic ligands to HFF to explore potential U retention in shale plays. To test this possibility, incubations were set up in which uranyl acetate and one organic bipyridine ligand (either 2,2'-, 2,3'-, 2,4'-, or 4,4'-bipyridine) were added to pristine HFF as the crystallization medium. After several months and complete evaporation of all volatiles, bulk yellow crystalline material was obtained from the incubations, three of which yielded crystals suitable for single-crystal analysis, resulting in two novel structures and a high-quality structure of a previously described compound. The UO2VI acetate complexes bis(acetato-κ2O,O')(2,2'-bipyridine-κ2N,N')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,2'-bipyridine]UVIO2(CH3CO2)2, (I), and bis(acetato-κ2O,O')(2,4'-bipyridine-κN1')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,4'-bipyridine]2UVIO2(CH3CO2)2, (III), contain eight-coordinate UVI in a pseudo-hexagonal bipyramidal coordination geometry and are molecular, packing via weak C—H...O/N interactions, whereas catena-poly[bis(2,3'-bipyridinium) [di-μ-acetato-μ3-hydroxido-μ-hydroxido-di-μ3-oxido-hexaoxidotriuranium(VI)]–2,3'-bipyridine–water (1/1/1)], (C10H9N2)2[U3(C2H3O2)2O8(OH)2]·C10H8N2·H2O or {[2,3'-bipyridinium]2[2,3'-bipyridine][(UVIO2)3(O)2(OH)2(CH3CO2)2·H2O]}n, (II), forms an ionic one-dimensional polymer with seven-coordinate pentagonal bipyramidal UVI centers and hydrogen-bonding interactions within each chain. The formation of these crystals could indicate the potential for bipyridine to bind with U in shale during fracking, which will be explored in a future study via ICP-MS (inductively coupled plasma mass spectrometry) analyses of U concentration in HFF/bipyridine/shale incubations. The variation seen here between the molecular structures may indicate variance in the ability of bipyridine isomers to form complexes with U, which could impact their ability to retain U within shale in the context of fracking. Full Article text
all Automated selection of nanoparticle models for small-angle X-ray scattering data analysis using machine learning By journals.iucr.org Published On :: 2024-02-29 Small-angle X-ray scattering (SAXS) is widely used to analyze the shape and size of nanoparticles in solution. A multitude of models, describing the SAXS intensity resulting from nanoparticles of various shapes, have been developed by the scientific community and are used for data analysis. Choosing the optimal model is a crucial step in data analysis, which can be difficult and time-consuming, especially for non-expert users. An algorithm is proposed, based on machine learning, representation learning and SAXS-specific preprocessing methods, which instantly selects the nanoparticle model best suited to describe SAXS data. The different algorithms compared are trained and evaluated on a simulated database. This database includes 75 000 scattering spectra from nine nanoparticle models, and realistically simulates two distinct device configurations. It will be made freely available to serve as a basis of comparison for future work. Deploying a universal solution for automatic nanoparticle model selection is a challenge made more difficult by the diversity of SAXS instruments and their flexible settings. The poor transferability of classification rules learned on one device configuration to another is highlighted. It is shown that training on several device configurations enables the algorithm to be generalized, without degrading performance compared with configuration-specific training. Finally, the classification algorithm is evaluated on a real data set obtained by performing SAXS experiments on nanoparticles for each of the instrumental configurations, which have been characterized by transmission electron microscopy. This data set, although very limited, allows estimation of the transferability of the classification rules learned on simulated data to real data. Full Article text
all Permissible domain walls in monoclinic ferroelectrics. Part II. The case of MC phases By journals.iucr.org Published On :: 2024-04-29 Monoclinic ferroelectric phases are prevalent in various functional materials, most notably mixed-ion perovskite oxides. These phases can manifest as regularly ordered long-range crystallographic structures or as macroscopic averages of the self-assembled tetragonal/rhombohedral nanodomains. The structural and physical properties of monoclinic ferroelectric phases play a pivotal role when exploring the interplay between ferroelectricity, ferroelasticity, giant piezoelectricity and multiferroicity in crystals, ceramics and epitaxial thin films. However, the complex nature of this subject presents challenges, particularly in deciphering the microstructures of monoclinic domains. In Paper I [Biran & Gorfman (2024). Acta Cryst. A80, 112–128] the geometrical principles governing the connection of domain microstructures formed by pairing MAB type monoclinic domains were elucidated. Specifically, a catalog was established of `permissible domain walls', where `permissible', as originally introduced by Fousek & Janovec [J. Appl. Phys. (1969), 40, 135–142], denotes a mismatch-free connection between two monoclinic domains along the corresponding domain wall. The present article continues the prior work by elaborating on the formalisms of permissible domain walls to describe domain microstructures formed by pairing the MC type monoclinic domains. Similarly to Paper I, 84 permissible domain walls are presented for MC type domains. Each permissible domain wall is characterized by Miller indices, the transformation matrix between the crystallographic basis vectors of the domains and, crucially, the expected separation of Bragg peaks diffracted from the matched pair of domains. All these parameters are provided in an analytical form for easy and intuitive interpretation of the results. Additionally, 2D illustrations are provided for selected instances of permissible domain walls. The findings can prove valuable for various domain-related calculations, investigations involving X-ray diffraction for domain analysis and the description of domain-related physical properties. Full Article text
all High-resolution double vision of the allosteric phosphatase PTP1B By journals.iucr.org Published On :: 2024-01-01 Protein tyrosine phosphatase 1B (PTP1B) plays important roles in cellular homeostasis and is a highly validated therapeutic target for multiple human ailments, including diabetes, obesity and breast cancer. However, much remains to be learned about how conformational changes may convey information through the structure of PTP1B to enable allosteric regulation by ligands or functional responses to mutations. High-resolution X-ray crystallography can offer unique windows into protein conformational ensembles, but comparison of even high-resolution structures is often complicated by differences between data sets, including non-isomorphism. Here, the highest resolution crystal structure of apo wild-type (WT) PTP1B to date is presented out of a total of ∼350 PTP1B structures in the PDB. This structure is in a crystal form that is rare for PTP1B, with two unique copies of the protein that exhibit distinct patterns of conformational heterogeneity, allowing a controlled comparison of local disorder across the two chains within the same asymmetric unit. The conformational differences between these chains are interrogated in the apo structure and between several recently reported high-resolution ligand-bound structures. Electron-density maps in a high-resolution structure of a recently reported activating double mutant are also examined, and unmodeled alternate conformations in the mutant structure are discovered that coincide with regions of enhanced conformational heterogeneity in the new WT structure. These results validate the notion that these mutations operate by enhancing local dynamics, and suggest a latent susceptibility to such changes in the WT enzyme. Together, these new data and analysis provide a detailed view of the conformational ensemble of PTP1B and highlight the utility of high-resolution crystallography for elucidating conformational heterogeneity with potential relevance for function. Full Article text
all Expression, purification and crystallization of the photosensory module of phytochrome B (phyB) from Sorghum bicolor By journals.iucr.org Published On :: 2024-02-20 Sorghum, a short-day tropical plant, has been adapted for temperate grain production, in particular through the selection of variants at the MATURITY loci (Ma1–Ma6) that reduce photoperiod sensitivity. Ma3 encodes phytochrome B (phyB), a red/far-red photochromic biliprotein photoreceptor. The multi-domain gene product, comprising 1178 amino acids, autocatalytically binds the phytochromobilin chromophore to form the photoactive holophytochrome (Sb.phyB). This study describes the development of an efficient heterologous overproduction system which allows the production of large quantities of various holoprotein constructs, along with purification and crystallization procedures. Crystals of the Pr (red-light-absorbing) forms of NPGP, PGP and PG (residues 1–655, 114–655 and 114–458, respectively), each C-terminally tagged with His6, were successfully produced. While NPGP crystals did not diffract, those of PGP and PG diffracted to 6 and 2.1 Å resolution, respectively. Moving the tag to the N-terminus and replacing phytochromobilin with phycocyanobilin as the ligand produced PG crystals that diffracted to 1.8 Å resolution. These results demonstrate that the diffraction quality of challenging protein crystals can be improved by removing flexible regions, shifting fusion tags and altering small-molecule ligands. Full Article text
all Room-temperature serial synchrotron crystallography structure of Spinacia oleracea RuBisCO By journals.iucr.org Published On :: 2024-05-29 Ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCO) is the enzyme responsible for the first step of carbon dioxide (CO2) fixation in plants, which proceeds via the carboxylation of ribulose 1,5-biphosphate. Because of the enormous importance of this reaction in agriculture and the environment, there is considerable interest in the mechanism of fixation of CO2 by RuBisCO. Here, a serial synchrotron crystallography structure of spinach RuBisCO is reported at 2.3 Å resolution. This structure is consistent with earlier single-crystal X-ray structures of this enzyme and the results are a good starting point for a further push towards time-resolved serial synchrotron crystallography in order to better understand the mechanism of the reaction. Full Article text
all Structures of Brucella ovis leucine-, isoleucine-, valine-, threonine- and alanine-binding protein reveal a conformationally flexible peptide-binding cavity By journals.iucr.org Published On :: 2024-08-23 Brucella ovis is an etiologic agent of ovine epididymitis and brucellosis that causes global devastation in sheep, rams, goats, small ruminants and deer. There are no cost-effective methods for the worldwide eradication of ovine brucellosis. B. ovis and other protein targets from various Brucella species are currently in the pipeline for high-throughput structural analysis at the Seattle Structural Genomics Center for Infectious Disease (SSGCID), with the aim of identifying new therapeutic targets. Furthermore, the wealth of structures generated are effective tools for teaching scientific communication, structural science and biochemistry. One of these structures, B. ovis leucine-, isoleucine-, valine-, threonine- and alanine-binding protein (BoLBP), is a putative periplasmic amino acid-binding protein. BoLBP shares less than 29% sequence identity with any other structure in the Protein Data Bank. The production, crystallization and high-resolution structures of BoLBP are reported. BoLBP is a prototypical bacterial periplasmic amino acid-binding protein with the characteristic Venus flytrap topology of two globular domains encapsulating a large central cavity containing the peptide-binding region. The central cavity contains small molecules usurped from the crystallization milieu. The reported structures reveal the conformational flexibility of the central cavity in the absence of bound peptides. The structural similarity to other LBPs can be exploited to accelerate drug repurposing. Full Article text
all Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis By journals.iucr.org Published On :: 2024-08-23 Crystallographic fragment screening has become a pivotal technique in structure-based drug design, particularly for bacterial targets with a crucial role in infectious disease mechanisms. The enzyme CdaA, which synthesizes an essential second messenger cyclic di-AMP (c-di-AMP) in many pathogenic bacteria, has emerged as a promising candidate for the development of novel antibiotics. To identify crystals suitable for fragment screening, CdaA enzymes from Streptococcus pneumoniae, Bacillus subtilis and Enterococcus faecium were purified and crystallized. Crystals of B. subtilis CdaA, which diffracted to the highest resolution of 1.1 Å, were used to perform the screening of 96 fragments, yielding data sets with resolutions spanning from 1.08 to 1.87 Å. A total of 24 structural hits across eight different sites were identified. Four fragments bind to regions that are highly conserved among pathogenic bacteria, specifically the active site (three fragments) and the dimerization interface (one fragment). The coordinates of the three active-site fragments were used to perform an in silico drug-repurposing screen using the OpenEye suite and the DrugBank database. This screen identified tenofovir, an approved drug, that is predicted to interact with the ATP-binding region of CdaA. Its inhibitory potential against pathogenic E. faecium CdaA has been confirmed by ITC measurements. These findings not only demonstrate the feasibility of this approach for identifying lead compounds for the design of novel antibacterial agents, but also pave the way for further fragment-based lead-optimization efforts targeting CdaA. Full Article text
all Glucose-6-phosphate dehydrogenase and its 3D structures from crystallography and electron cryo-microscopy By journals.iucr.org Published On :: 2024-09-11 Glucose-6-phosphate dehydrogenase (G6PD) is the first enzyme in the pentose phosphate pathway. It has been extensively studied by biochemical and structural techniques. 13 X-ray crystal structures and five electron cryo-microscopy structures in the PDB are focused on in this topical review. Two F420-dependent glucose-6-phosphate dehydrogenase (FGD) structures are also reported. The significant differences between human and parasite G6PDs can be exploited to find selective drugs against infections such as malaria and leishmaniasis. Furthermore, G6PD is a prognostic marker in several cancer types and is also considered to be a tumour target. On the other hand, FGD is considered to be a target against Mycobacterium tuberculosis and possesses a high biotechnological potential in biocatalysis and bioremediation. Full Article text
all Sheet-on-sheet fixed target data collection devices for serial crystallography at synchrotron and XFEL sources By journals.iucr.org Published On :: Fixed targets (`chips') offer efficient, high-throughput microcrystal delivery for serial crystallography at synchrotrons and X-ray free-electron lasers (XFELs). Within this family, sheet-on-sheet (SOS) chips offer noteworthy advantages in cost, adaptability, universality and ease of crystal loading. We describe our latest generation of SOS devices, which are now in active use at both synchrotrons and XFELs. Full Article text
all The smearing function for a multi-slit very small angle neutron scattering instrument By journals.iucr.org Published On :: This study validates the feasibility of applying a smearing method for the multi-slit very small angle neutron scattering instrument (MS-VSANS) at the China Spallation Neutron Source. Through analysis limited to a vertical range of 8 mm, the study demonstrates consistency between the predicted smearing function and experimental data, marking a significant milestone in utilizing real data from such instruments. Full Article text
all Grazing-incidence small-angle neutron scattering at high pressure (HP-GISANS): a soft matter feasibility study on grafted brush films By journals.iucr.org Published On :: We present a demonstration of high-pressure grazing-incidence small-angle neutron scattering for soft matter thin films. The results suggest changes in water reorganization at different pressures. Full Article text
all Improving the reliability of small- and wide-angle X-ray scattering measurements of anisotropic precipitates in metallic alloys using sample rotation By journals.iucr.org Published On :: Rotations of small- and wide-angle X-ray scattering samples during acquisition are shown to give a drastic improvement in the reliability of the characterization of anisotropic precipitates in metallic alloys. Full Article text
all AnACor2.0: a GPU-accelerated open-source software package for analytical absorption corrections in X-ray crystallography By journals.iucr.org Published On :: AnACor2.0 significantly accelerates the calculation of analytical absorption corrections in long-wavelength crystallography, achieving up to 175× speed improvements. This enhancement is achieved through innovative sampling techniques, bisection and gridding methods, and optimized CUDA implementations, ensuring efficient and accurate results. Full Article text
all Small-angle scattering and dark-field imaging for validation of a new neutron far-field interferometer By journals.iucr.org Published On :: A neutron far-field interferometer is under development at NIST with the aim of enabling a multi-scale measurement combining the best of small-angle neutron scattering (SANS) and neutron imaging and tomography. We use the close relationship between SANS, ultra-SANS, spin-echo SANS and dark-field imaging and measurements of monodisperse spheres as a validation metric, highlighting the strengths and weaknesses of each of these neutron techniques. Full Article text
all Non-invasive nanoscale imaging of protein micro- and nanocrystals for screening crystallization conditions By journals.iucr.org Published On :: The article presents a non-invasive nanoscale imaging technique that can be used in screening crystallization conditions for protein micro- and nanocrystals. Full Article text