sup Five things to watch for in Super Bowl LIII By minnesota.publicradio.orghttps Published On :: Sat, 02 Feb 2019 16:50:00 -0600 Sunday's Super Bowl pits the New England Patriots against the Los Angeles Rams. LA's talent-packed offense gives New England's head coach Bill Belichick a tough choice on who to target. Full Article
sup An Adorably Chilling Mashup of ‘Super Mario Bros.’ Combined With ‘The Shining’ By laughingsquid.com Published On :: Sun, 10 Nov 2024 17:57:56 +0000 Mark Cannataro created an adorably chilling mashup that places Super Mario Bros. into the halls of The Overlook Hotel from 'The Shining'. Full Article Blog
sup N.H.'s Clean Energy Sector Hopes For Post-Covid Stimulus Support To Restore Jobs, Lower Emissions By www.nhpr.org Published On :: Tue, 11 Aug 2020 16:12:53 +0000 COVID-19 has been hard on just about every industry in New Hampshire, and renewable energy is no exception. People worried about money are putting off investing in solar panels, and health concerns have made home energy efficiency visits more complicated. But scientists say investments like these can lower energy costs, and remain a critical way to combat the other big crisis we’re facing – climate change. As part of NHPR’s new climate change reporting project, By Degrees , NHPR’s Annie Ropeik has been trying to find out what might be ahead for the renewable energy industry in the state. Morning Edition Host Rick Ganley spoke with her about what’s next. Full Article
sup ‘Horrified’: FEMA investigating order not to help Trump supporters with hurricane relief By www.christianpost.com Published On :: Sat, 09 Nov 2024 13:25:19 -0500 The Federal Emergency Management Agency is investigating allegations that workers were instructed to avoid homes displaying signs supporting Donald Trump during hurricane relief efforts in Florida. The guidance, reportedly issued by a FEMA supervisor, left Trump-supporting residents without aid, prompting criticism from Gov. Ron DeSantis. Full Article
sup Travel: In the middle of nowhere on Lake Superior, a city defined by industry By www.christianpost.com Published On :: Sun, 04 Aug 2024 08:41:59 -0400 “Nobody really comes here,” the waiter at my hotel said. “People only stop when they’re driving through.” I heard that a lot during my recent three-night visit to Thunder Bay on the north shore of Lake Superior in Ontario, Canada. Full Article
sup Christian counselor asks Supreme Court to block Colorado’s 'gay conversion therapy' ban By www.christianpost.com Published On :: Tue, 12 Nov 2024 10:40:00 -0500 A Christian counselor is asking the U.S. Supreme Court to block enforcement of a Colorado law that regulates what licensed professionals can say while discussing unwanted same-sex attractions with clients, arguing that the state government censors speech it disfavors. Full Article
sup Workshop 28: Supreme Court Justice Stephen Breyer By audioboom.com Published On :: Wed, 05 Oct 2016 10:00:00 -0000 Legal decisions are rarely read for pleasure. And though read and re-read and excerpted and quoted, they are not always quotable. Clocking in at an average of just under 5000 words, they can sound jargony, pompous and bone-dry in the wrong hands. Today's 10-Minute Writers Workshop asks an Associate Justice of the Supreme Court of the United States about what goes into writing an opinion. Justice Stephen Breyer was appointed to the Supreme Court in 1994 and is an exuberant advocate for participatory democracy, animated explainer of the reasoning behind decisions and author of several books. I spoke with Justice Breyer in the green room at The Music Hall in Portsmouth, New Hampshire, just before talking with him about his most recent, The Court and the World - American Law and the New Global Realities for Writers On A New England Stage. Learn more about your ad choices. Visit podcastchoices.com/adchoices Full Article
sup USA's super-duper hypersonic missile is big nothing compared to Russia's new weapons By english.pravda.ru Published On :: Thu, 30 Sep 2021 21:21:00 +0300 Guided hypersonic weapons have given Russia absolute leadership in the field of the development of strategic weapons. No other country in the world, save for, possibly, China, has hypersonic missiles in service. Military analysts do not have any reliable data about China's new weapons. Russia has at least three types of missiles capable of causing irreparable damage to any potential aggressor.Reference: Avangard hypersonic system is capable of developing the speed of up to Mach 28. The system currently uses the Stilett silo-based intercontinental ballistic missile as a carrier. In the future, the new prospective intercontinental ballistic missile Sarmat is to be used for the purpose. For the time being, Russia has four such systems on alert. A missile like that is capable of flying from Saratov to New York in 18 minutes. The H-47M2 missile of the Kinzhal (Dagger) complex develops a speed of 12,250 km/h, has a combat range of 3,000 kilometers. Its carrier is the MiG 31K high-altitude fighter-interceptor aircraft. To date, Russia has made several hundreds of Kinzhal missiles. The Zircon is the anti-ship missile. It accelerates to Mach 8. Currently, one Russian warship can carry up to 20 Zircon missiles. At the same time, according to open data, at least several hundred units of these missiles have been produced. During naval exercises held in the White Sea this year, the Admiral Gorshkov frigate launched the Zircon missile that successfully struck the target at a distance of over 350 km. As one can see, all types of Russian hypersonic missiles have already proven their combat effectiveness. At the same time, Russia does not stop here: Russian engineers already work on an air defense system to neutralize hypersonic weapons. Russia's Supreme Commander-in-Chief — President Putin that is — intrigued the world with his words that he said in 2020: Full Article Science
sup Slovak Prime Minister appears on Russian TV accusing NATO and EU of supporting Ukraine By english.pravda.ru Published On :: Thu, 31 Oct 2024 14:29:00 +0300 Robert Fico became the first NATO leader to have given an interview to Russian media after the start of the special military operation and he made some very bold statements in it. The West fails to bring Russia to its knees Slovak Prime Minister Robert Fico gave an interview to Russian journalist Olga Skabeeva on the state-run Rossiya-1 TV channel. He started his interview with a Slovak proverb that says that "no one on their knees can be considered defeated — perhaps they are just tying their shoelaces." Full Article World
sup Five Il-76 transport aircraft come out of order due to supplies of defective parts By english.pravda.ru Published On :: Mon, 05 Aug 2024 14:01:00 +0300 The Russian Ministry of Defense reported damages of 130 million rubles due to the supplies of defective aircraft parts for the Ilyushin Il-76 military transport aircraft, the Izvestia newspaper wrote about it with reference to a source. It was revealed that the aircraft in operation had counterfeit bearings installed on them. The Investigative Committee for the Moscow Region sad that no further details of the case could be exposed for the interests of the investigation. It was reported that the case was initiated against unidentified persons from among the management of the Balashikha Foundry and Mechanical Plant (BLMZ). According to sources, the plant was recognized as the injured party in the case. Possible violations in the execution of documents for the bearings were committed by the Saratov Bearing Plant from which they were purchased. Full Article Russia
sup Out of the data jungle: More interoperability for resilient supply chains By www.retailtechnologyreview.com Published On :: Fri, 13 Nov 7840 17:29:58 +0000 By Philipp Pfister, Chief Customer Experience Officer at Transporeon (a Trimble company)There’s no denying that the transport sector is a prominent cog across most global industries. As the saying goes, “There is no production without procurement logistics, and no trade without delivery traffic.” Full Article Retail Supply Chain Critical Issues
sup Black Friday Surge Puts Supply Chains to the Test: How Buffers.ai Helps Retailers Stay Ahead By www.retailtechnologyreview.com Published On :: By Kumar Abhishek,Pixelo Digital.As retailers gear up for the annual Black Friday rush this month, Supply Chain Managers, Production Planners and Inventory Managers face unique challenges in preparing for one of the busiest shopping days of the year. Full Article Internet Retailing Critical Issues Retail Supply Chain
sup Threats to supply chains a top concern for 72% of FTSE 100 companies By www.retailtechnologyreview.com Published On :: 72% of FTSE 100 companies list threats to their supply chains amongst their principal risks, shows new research by supply chain management consultancy INVERTO, part of Boston Consulting Group. Full Article Retail Supply Chain Critical Issues
sup How logistics must evolve to support the growing demand for pre-loved fashion By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 5600 17:31:40 +0000 By Umar Butt, CEO of UK and Europe at Aramex.The pre-loved market is taking the fashion industry by storm. Reminiscent of the continued popularity of charity shops, thrift stores or vintage boutiques, the appetite for second hand clothes has been a constant for centuries, however in recent years a paradigm shift has moved this growing market into the mainstream. Full Article Retail Supply Chain Critical Issues Internet Retailing
sup Supply chain agility critical to success in biggest retail golden quarter for years By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 1200 17:31:48 -0001 Supply chain agility critical to success in biggest retail golden quarter for years. Chris Clowes, executive director at global supply chain and logistics consultancy, SCALA, discusses how the agility of supply chain and logistics operations will be critical for businesses looking to make the most of this year’s golden quarter... Full Article Retail Supply Chain Critical Issues
sup Market-leading discount supermarket selects inotec to supply 40 million RFID identification cards By www.retailtechnologyreview.com Published On :: The premium quality barcode and RFID solutions provider inotec is currently producing 40 million RFID identification cards for a market-leading international discount supermarket chain. The exceptionally large RFID card order was placed after the discount supermarket’s strategic decision to install new crate track and trace systems. Full Article RFID Print & Label Retail Supply Chain
sup Divido bolsters merchant capabilities to supercharge checkout finance experience ahead of the Golden Quarter By www.retailtechnologyreview.com Published On :: Checkout finance provider, Divido, has launched two new product capabilities ‘Divido Analytics’ and ‘Split Capability’, allowing merchants to have greater understanding and flexibility over their checkout finance experience. Full Article EPoS Systems Data Capture
sup Diverse range of suppliers compete in growing EPOS market By www.retailtechnologyreview.com Published On :: There were more than two million programmable EPOS units delivered worldwide last year, according to Global EPOS and Self-Checkout 2023, a brand-new study from strategic research and consulting firm RBR Data Services, a division of Datos Insights. Full Article EPoS Systems Critical Issues
sup KIOSK Information Systems Europe boosts business development and customer support with new staff By www.retailtechnologyreview.com Published On :: The Posiflex Group has responded to rising demand from customers in Europe by recruiting a seasoned executive to boost the European sales and marketing operations in its KIOSK subsidiary, a manufacturer of kiosks and interactive displays. Full Article Kiosk Technology
sup Brother UK launches new MPS offering to support growing demands By www.retailtechnologyreview.com Published On :: Business technology solutions provider Brother UK has launched three new managed print services (MPS) solutions to enhance its support for resellers amid growing demand for print-as-a-service. Full Article Print and Label
sup SnapFulfil lands yet another distinguished supply chain and logistics award By www.retailtechnologyreview.com Published On :: The Top Supply Chain Projects 2024 (formerly known as SDCE 100) profiles innovative application success projects designed to automate, optimise, streamline and improve the supply chain. Full Article Retail Supply Chain Exhibitions and Events
sup UK to host Europe’s largest ethnic minority supplier diversity conference By www.retailtechnologyreview.com Published On :: Minority Supplier Development UK (MSDUK) and the European Supplier Diversity Program (ESDP) have announced the final opportunity to register for 2024 Business Diversity Connect, the ethnic minority business (EMB) supplier diversity conference. Full Article Exhibitions and Events Retail Supply Chain
sup Make the Impossible Possible: Manhattan Showcases Latest Supply Chain Commerce Innovations and Customer Insights at Exchange 2024 By www.retailtechnologyreview.com Published On :: Building on the theme, ‘Make the impossible, possible’, Manhattan Associates has opened its annual EMEA Exchange event to an audience of more than 300 customers and press, with keynotes that introduced the European market to Manhattan Active Supply Chain Planning and Generative AI solutions; Manhattan Active Maven and Manhattan Assist. Full Article Retail Supply Chain Internet Retailing Exhibitions and Events
sup Lynx rescued from power line support in Siberia By english.pravda.ru Published On :: Mon, 11 Nov 2024 21:11:00 +0300 A lynx that climbed a power line support was rescued in Khakassia (a republic in Southern Siberia, Russia). The pole was not connected to power supply. The incident took place near the town of Chernogorsk on November 8. The animal was transported for quarantine at the Wildlife Center, the Ministry of Natural Resources said. Rescuers assumed that the big cat was someone’s house pet as the feline was not afraid of humans. Full Article Society
sup New report: Merchants, payment providers ready to embrace CVRP but lack of bank support risks progress By www.retailtechnologyreview.com Published On :: Merchants, payment service providers (PSPs) and third-party providers (TPPs) recognise the potential of Commercial Variable Recurring Payments (CVRP, in the UK) and Dynamic Recurring Payments (DRP, in Europe) to deliver better payment experiences, more choice and lower processing costs. There are real concerns, however, that lack of bank support is impeding their delivery. Full Article Data Capture Critical Issues Payment Technology
sup Defense Chief: S. Korea Won’t Send Troops to Support Ukraine By world.kbs.co.kr Published On :: Thu, 31 Oct 2024 10:20:08 +0900 [Inter-Korea] : Defense minister Kim Yong-hyun said Wednesday that South Korea is not considering sending troops to support Ukraine. The minister made the remarks during a meeting with reporters in Washington, while visiting the United States to attend the annual Security Consultative Meeting. When asked how the ...[more...] Full Article Inter-Korea
sup S. Korean Military: Hwasong-19 a New Kind of Missile, Support from Russia Cannot Be Ruled Out By world.kbs.co.kr Published On :: Mon, 11 Nov 2024 15:39:34 +0900 [Inter-Korea] : The South Korean military believes the Hwasong-19, the intercontinental ballistic missile(ICBM) that North Korea test-fired on October 31, is a new model that Pyongyang may have developed with technological assistance from Moscow. In a report disclosed Monday by the office of ruling People Power Party ...[more...] Full Article Inter-Korea
sup 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
sup 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
sup Reuters: Trump Heading to Palm Beach Convention Center to Meet Supporters By world.kbs.co.kr Published On :: Wed, 06 Nov 2024 15:26:15 +0900 [International] : U.S. Republican presidential nominee Donald Trump is reportedly heading to the Palm Beach County Convention Center in Florida to address his supporters at an election night rally. That is according to Reuters on Wednesday, citing an unnamed official from the former president’s election camp. Trump, ...[more...] Full Article International
sup Is Tomato Catsup the Same as Tomato Ketchup? By recipes.howstuffworks.com Published On :: Thu, 04 Apr 2024 16:03:19 -0400 In short, yes. Tomato-based catsup and ketchup are more or less the same condiment. There may be slight recipe variations on the traditional tomato-based version, but the main difference between ketchup and catsup is the alternative spelling of the same word. Full Article
sup 'Super Shy' Listed on Pitchfork's List of Best Songs of the Decade By world.kbs.co.kr Published On :: 2024-10-15 +09:00 NewJeans’ hit “Super Shy’ has earned a spot in Pitchfork’s list of the best songs of the decade. It was the only K-pop track to be featured on Pitchfork’s list of...[more...] Full Article Economy&It
sup 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
sup BGS joins new initiative supporting technical career paths - British Geological Survey By news.google.com Published On :: Mon, 23 Sep 2024 09:08:49 GMT BGS joins new initiative supporting technical career paths British Geological Survey Full Article
sup New community launched to support effective management of the subsurface - British Geological Survey By news.google.com Published On :: Thu, 03 Oct 2024 13:27:24 GMT New community launched to support effective management of the subsurface British Geological Survey Full Article
sup Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks By journals.iucr.org Published On :: The hydrothermal synthesis and structural characterization of four novel 3D pillared-layer metal–organic frameworks are studied, revealing how the malleability of copper coordination geometries drives diverse supramolecular isomerism. The findings provide new insights into designing advanced hybrid materials with tailored properties, emphasizing the significant role of reaction conditions and metal ion flexibility in determining network topologies. Full Article text
sup Superstructure reflections in tilted perovskites By journals.iucr.org Published On :: 2024-07-26 The superstructure spots that appear in diffraction patterns of tilted perovskites are well documented and easily calculated using crystallographic software. Here, by considering a distortion mode as a perturbation of the prototype perovskite structure, it is shown how the structure-factor equation yields Boolean conditions for the presence of superstructure reflections. This approach may have some advantages for the analysis of electron diffraction patterns of perovskites. Full Article text
sup Novel correction procedure for compensating thermal contraction errors in the measurement of the magnetic field of superconducting undulator coils in a liquid helium cryostat By journals.iucr.org Published On :: 2024-02-22 Superconducting undulators (SCUs) can offer a much higher on-axis undulator field than state-of-the-art cryogenic permanent-magnet undulators with the same period and vacuum gap. The development of shorter-period and high-field SCUs would allow the free-electron laser and synchrotron radiation source community to reduce both the length of undulators and the dimensions of the accelerator. Magnetic measurements are essential for characterizing the magnetic field quality of undulators for operation in a modern light source. Hall probe scanning is so far the most mature technique for local field characterization of undulators. This article focuses on the systematic error caused by thermal contraction that influences Hall probe measurements carried out in a liquid helium cryostat. A novel procedure, based on the redundant measurement of the magnetic field using multiple Hall probes at known relative distance, is introduced for the correction of such systematic error. Full Article text
sup Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers By journals.iucr.org Published On :: 2024-05-22 The well-known copper carboxylate dimer, with four carboxylate ligands extending outwards towards the corners of a square, has been employed to generate a series of crystalline compounds. In particular, this work centres on the use of the 4-hydroxybenzoate anion (Hhba−) and its deprotonated phenolate form 4-oxidobenzoate (hba2−) to obtain complexes with the general formula [Cu2(Hhba)4–x(hba)xL2–y]x−, where L is an axial coligand (including solvent molecules), x = 0, 1 or 2, and y = 0 or 1. In some cases, short hydrogen bonds result in complexes which may be represented as [Cu2(Hhba)2(H0.5hba)2L2]−. The main focus of the investigation is on the formation of a variety of extended networks through hydrogen bonding and, in some crystals, coordinate bonds when bridging coligands (L) are employed. Crystals of [Cu2(Hhba)4(dioxane)2]·4(dioxane) consist of the expected Cu dimer with the Hhba− anions forming hydrogen bonds to 1,4-dioxane molecules which block network formation. In the case of crystals of composition [Et4N][Cu2(Hhba)2(H0.5hba)2(CH3OH)(H2O)]·2(dioxane), Li[Cu2(Hhba)2(H0.5hba)2(H2O)2]·3(dioxane)·4H2O and [Cu2(Hhba)2(H0.5hba)2(H0.5DABCO)2]·3CH3OH (DABCO is 1,4-diazabicyclo[2.2.2]octane), square-grid hydrogen-bonded networks are generated in which the complex serves as one type of 4-connecting node, whilst a second 4-connecting node is a hydrogen-bonding motif assembled from four phenol/phenolate groups. Another two-dimensional (2D) network based upon a related square-grid structure is formed in the case of [Et4N]2[Cu2(Hhba)2(hba)2(dioxane)2][Cu2(Hhba)4(dioxane)(H2O)]·CH3OH. In [Cu2(Hhba)4(H2O)2]·2(Et4NNO3), a square-grid structure is again apparent, but, in this case, a pair of nitrate anions, along with four phenolic groups and a pair of water molecules, combine to form a second type of 4-connecting node. When 1,8-bis(dimethylamino)naphthalene (bdn, `proton sponge') is used as a base, another square-grid network is generated, i.e. [Hbdn]2[Cu2(Hhba)2(hba)2(H2O)2]·3(dioxane)·H2O, but with only the copper dimer complex serving as a 4-connecting node. Complex three-dimensional networks are formed in [Cu2(Hhba)4(O-bipy)]·H2O and [Cu2(Hhba)4(O-bipy)2]·2(dioxane), where the potentially bridging 4,4'-bipyridine N,N'-dioxide (O-bipy) ligand is employed. Rare cases of mixed carboxylate copper dimer complexes were obtained in the cases of [Cu2(Hhba)3(OAc)(dioxane)]·3.5(dioxane) and [Cu2(Hhba)2(OAc)2(DABCO)2]·10(dioxane), with each structure possessing a 2D network structure. The final compound reported is a simple hydrogen-bonded chain of composition (H0.5DABCO)(H1.5hba), formed from the reaction of H2hba and DABCO. Full Article text
sup Introduction of the Capsules environment to support further growth of the SBGrid structural biology software collection By journals.iucr.org Published On :: 2024-06-04 The expansive scientific software ecosystem, characterized by millions of titles across various platforms and formats, poses significant challenges in maintaining reproducibility and provenance in scientific research. The diversity of independently developed applications, evolving versions and heterogeneous components highlights the need for rigorous methodologies to navigate these complexities. In response to these challenges, the SBGrid team builds, installs and configures over 530 specialized software applications for use in the on-premises and cloud-based computing environments of SBGrid Consortium members. To address the intricacies of supporting this diverse application collection, the team has developed the Capsule Software Execution Environment, generally referred to as Capsules. Capsules rely on a collection of programmatically generated bash scripts that work together to isolate the runtime environment of one application from all other applications, thereby providing a transparent cross-platform solution without requiring specialized tools or elevated account privileges for researchers. Capsules facilitate modular, secure software distribution while maintaining a centralized, conflict-free environment. The SBGrid platform, which combines Capsules with the SBGrid collection of structural biology applications, aligns with FAIR goals by enhancing the findability, accessibility, interoperability and reusability of scientific software, ensuring seamless functionality across diverse computing environments. Its adaptability enables application beyond structural biology into other scientific fields. Full Article text
sup Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy By journals.iucr.org Published On :: 2024-10-01 During the automatic processing of crystallographic diffraction experiments, beamstop shadows are often unaccounted for or only partially masked. As a result of this, outlier reflection intensities are integrated, which is a known issue. Traditional statistical diagnostics have only limited effectiveness in identifying these outliers, here termed Not-Excluded-unMasked-Outliers (NEMOs). The diagnostic tool AUSPEX allows visual inspection of NEMOs, where they form a typical pattern: clusters at the low-resolution end of the AUSPEX plots of intensities or amplitudes versus resolution. To automate NEMO detection, a new algorithm was developed by combining data statistics with a density-based clustering method. This approach demonstrates a promising performance in detecting NEMOs in merged data sets without disrupting existing data-reduction pipelines. Re-refinement results indicate that excluding the identified NEMOs can effectively enhance the quality of subsequent structure-determination steps. This method offers a prospective automated means to assess the efficacy of a beamstop mask, as well as highlighting the potential of modern pattern-recognition techniques for automating outlier exclusion during data processing, facilitating future adaptation to evolving experimental strategies. Full Article text
sup RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures By journals.iucr.org Published On :: 2024-04-10 The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules (e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations. Full Article text
sup Refinement of cryo-EM 3D maps with a self-supervised denoising model: crefDenoiser By journals.iucr.org Published On :: 2024-07-29 Cryogenic electron microscopy (cryo-EM) is a pivotal technique for imaging macromolecular structures. However, despite extensive processing of large image sets collected in cryo-EM experiments to amplify the signal-to-noise ratio, the reconstructed 3D protein-density maps are often limited in quality due to residual noise, which in turn affects the accuracy of the macromolecular representation. Here, crefDenoiser is introduced, a denoising neural network model designed to enhance the signal in 3D cryo-EM maps produced with standard processing pipelines. The crefDenoiser model is trained without the need for `clean' ground-truth target maps. Instead, a custom dataset is employed, composed of real noisy protein half-maps sourced from the Electron Microscopy Data Bank repository. Competing with the current state-of-the-art, crefDenoiser is designed to optimize for the theoretical noise-free map during self-supervised training. We demonstrate that our model successfully amplifies the signal across a wide variety of protein maps, outperforming a classic map denoiser and following a network-based sharpening model. Without biasing the map, the proposed denoising method leads to improved visibility of protein structural features, including protein domains, secondary structure elements and modest high-resolution feature restoration. Full Article text
sup Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design By journals.iucr.org Published On :: 2024-05-10 The molecule of anti-epileptic drug lamotrigine [LAM; 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine] is capable of the formation of multicomponent solids. Such an enhanced tendency is related to the diverse functionalities of the LAM chemical groups able to form hydrogen bonds. Two robust synthons are recognized in the supramolecular structure of LAM itself formed via N—H⋯N hydrogen bond: homosynthon, so-called aminopyridine dimer or synthon 1 [R22(8)] and larger homosynthon 2 [R32(8)]. The synthetic procedures for a new hydrate and 11 solvates of LAM (in the series: with acetone, ethanol: two polymorphs: form I and form II, 2-propanol, n-butanol, tert-butanol, n-pentanol, benzonitrile, acetonitrile, DMSO and dioxane) were performed. The comparative solid state structural analysis of a new hydrate and 11 solvates of LAM has been undertaken in order to establish robustness of the supramolecular synthons 1 and 2 found in the crystal structure of LAM itself as well as LAM susceptibility to build methodical solid state supramolecular architecture in the given competitive surrounding of potential hydrogen bonds. The aminopyridine dimer homosynthon 1 [R22(8)] has been switched from para-para (P-P) topology to ortho-ortho (O-O) topology in all crystal structures, except in LAM:n-pentanol:water solvate where it remains P-P. Homosynthon 2 [R32(8)] of the LAM crystal structure imitates in the LAM solvates as a heterosynthon by replacing the triazine nitrogen proton acceptor atoms of LAM with the proton acceptors of solvates molecules. Full Article text
sup Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid By journals.iucr.org Published On :: 2024-07-01 The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with trithiocyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N—H⋯N hydrogen bond is responsible for the formation of acid–base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N—H⋯S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations. Full Article text
sup Synthesis, characterization and supramolecular analysis for (E)-3-(pyridin-4-yl)acrylic acid By journals.iucr.org Published On :: 2024-03-26 The title compound, C8H7NO2, crystallizes as prismatic colourless crystals in space group Poverline{1}, with one molecule in the asymmetric unit. The pyridine ring is fused to acrylic acid, forming an almost planar structure with an E-configuration about the double bond with a torsion angle of −6.1 (2)°. In the crystal, strong O—H⋯N interactions link the molecules, forming chains along the [101] direction. Weak C—H⋯O interactions link adjacent chains along the [100] direction, generating an R22(14) homosynthon. Finally, π–π stacking interactions lead to the formation of the three-dimensional structure. The supramolecular analysis was supported by Hirshfeld surface and two-dimensional fingerprint plot analysis, indicating that the most abundant contacts are associated with H⋯H, O⋯H/H⋯O, N⋯H/H⋯N and C⋯H/H⋯C interactions. Full Article text
sup Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile By journals.iucr.org Published On :: 2024-05-31 The structural characterization is reported of the supramolecular complex between the tetraquinoxaline-based cavitand 2,8,14,20-tetrahexyl-6,10:12,16:18,22:24,4-O,O'-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene (QxCav) with benzonitrile. The complex, of general formula C84H80N8O8·2C7H5N, crystallizes in the space group Poverline{1} with two independent molecules in the asymmetric unit, displaying very similar geometrical parameters. For each complex, one of the benzonitrile molecules is engulfed inside the cavity, while the other is located among the alkyl legs at the lower rim. The host and the guests mainly interact through weak C—H⋯π, C—H⋯N and dispersion interactions. These interactions help to consolidate the formation of supramolecular chains running along the crystallographic b-axis direction. Full Article text
sup Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene By journals.iucr.org Published On :: 2024-09-24 A host–guest supramolecular inclusion complex was obtained from the co-crystallization of A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene (PilButBrOH) with adiponitrile (ADN), C47H53.18Br0.82O10·C6H8N2. The adiponitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host via multiple C—H⋯O and C—H⋯π interactions. Both functional groups on the macrocyclic rim are engaged in supramolecular interactions with an adjacent inclusion complex via hydrogen-bonding (O—H⋯N or C—H⋯Br) interactions, resulting in the formation of a supramolecular dimer in the crystal structure. Full Article text
sup X-ray standing wave characterization of the strong metal–support interaction in Co/TiOx model catalysts By journals.iucr.org Published On :: 2024-03-31 The strong metal–support interaction (SMSI) is a phenomenon observed in supported metal catalyst systems in which reducible metal oxide supports can form overlayers over the surface of active metal nanoparticles (NPs) under a hydrogen (H2) environment at elevated temperatures. SMSI has been shown to affect catalyst performance in many reactions by changing the type and number of active sites on the catalyst surface. Laboratory methods for the analysis of SMSI at the nanoparticle-ensemble level are lacking and mostly based on indirect evidence, such as gas chemisorption. Here, we demonstrate the possibility to detect and characterize SMSIs in Co/TiOx model catalysts using the laboratory X-ray standing wave (XSW) technique for a large ensemble of NPs at the bulk scale. We designed a thermally stable MoNx/SiNx periodic multilayer to retain XSW generation after reduction with H2 gas at 600°C. The model catalyst system was synthesized here by deposition of a thin TiOx layer on top of the periodic multilayer, followed by Co NP deposition via spare ablation. A partial encapsulation of Co NPs by TiOx was identified by analyzing the change in Ti atomic distribution. This novel methodological approach can be extended to observe surface restructuring of model catalysts in situ at high temperature (up to 1000°C) and pressure (≤3 mbar), and can also be relevant for fundamental studies in the thermal stability of membranes, as well as metallurgy. Full Article text
sup Deconstructing 3D growth rates from transmission microscopy images of facetted crystals as captured in situ within supersaturated aqueous solutions By journals.iucr.org Published On :: 2024-09-25 Here, a morphologically based approach is used for the in situ characterization of 3D growth rates of facetted crystals from the solution phase. Crystal images of single crystals of the β-form of l-glutamic acid are captured in situ during their growth at a relative supersaturation of 1.05 using transmission optical microscopy. The crystal growth rates estimated for both the {101} capping and {021} prismatic faces through image processing are consistent with those determined using reflection light mode [Jiang, Ma, Hazlehurst, Ilett, Jackson, Hogg & Roberts (2024). Cryst. Growth Des. 24, 3277–3288]. The growth rate in the {010} face is, for the first time, estimated from the shadow widths of the {021} prismatic faces and found to be typically about half that of the {021} prismatic faces. Analysis of the 3D shape during growth reveals that the initial needle-like crystal morphology develops during the growth process to become more tabular, associated with the Zingg factor evolving from 2.9 to 1.7 (>1). The change in relative solution supersaturation during the growth process is estimated from calculations of the crystal volume, offering an alternative approach to determine this dynamically from visual observations. Full Article text