ida 1.15.16: Midnight Voting Rivalries, Fringe Candidate 101 By audioboom.com Published On :: Sat, 16 Jan 2016 03:53:14 +0000 In this week's episode we get into the primary free-for-all, from three towns that all want to be the first to vote first in the nation; to the dozens of lesser-known names on the primary ballot and what exactly they're doing there. #Politics #2016 Full Article
ida Rainy Election Day in Minnesota; drier Wednesday through Friday By www.mprnews.org Published On :: Mon, 04 Nov 2024 23:20:00 +0000 A low-pressure system brings rain to Minnesota Tuesday. Full Article
ida Sunnier and milder through Friday By www.mprnews.org Published On :: Wed, 06 Nov 2024 19:17:57 +0000 A sunnier weather pattern returns Thursday and Friday. Full Article
ida Sunshine and 50s for Friday; rain chances this weekend By www.mprnews.org Published On :: Fri, 08 Nov 2024 12:19:00 +0000 Some rare November sunshine is on tap for our Friday. Temperatures continue to trend above our seasonal average with highs in the 50s expected. Our next weather system will bring some intermittent, light rain showers for the weekend. Full Article
ida Wednesday rain; hurricane potential again for Florida next week? By www.mprnews.org Published On :: Tue, 12 Nov 2024 23:20:00 +0000 Our next rain system brings scattered showers on Wednesday. Full Article
ida Jayhawks play Friday night at First Avenue in Minneapolis By minnesota.publicradio.orghttps Published On :: Fri, 21 Dec 2018 09:08:59 -0600 The latest album is mostly made up of songs that Jayhawks leader Gary Louris initially wrote for other artists like Jakob Dylan and Carrie Rodriguez. He wrote it with the Dixie Chicks. Full Article
ida A Touching Holiday Short About A Friendly Little Octopus Who Comes Home With a Young Beachgoer By laughingsquid.com Published On :: Tue, 12 Nov 2024 19:31:10 +0000 "The Boy & The Octopus" is a touching holiday short about a tiny octopus who latches onto a young beachgoer and refuses to let go. Full Article Blog
ida DFL candidate holds 14 vote lead for Shakopee-area House race By www.mprnews.org Published On :: Sat, 09 Nov 2024 22:30:00 +0000 DFL Rep. Brad Tabke leads GOP challenger Aaron Paul by just 14 votes out of about 22,000 cast. That's one more vote than his lead was earlier in the week. Full Article
ida Politics Friday: Primary preview special By www.mprnews.org Published On :: Fri, 07 Aug 2020 21:46:00 +0000 MPR News political editor Mike Mulcahy looks ahead to Tuesday’s primary election in Minnesota. He’ll discuss the races to watch and how politics and voting has changed during the pandemic. Full Article
ida U.S. Senate debate: Candidates disagree on COVID-19, other issues By www.mprnews.org Published On :: Fri, 02 Oct 2020 16:05:00 +0000 Sen. Tina Smith and her Republican challenger Jason Lewis sparred over the coronavirus response, public safety, climate change and immigration Friday during a debate on MPR News. Full Article
ida Politics Friday: 1st District, 3rd District congressional candidates debate the issues By www.mprnews.org Published On :: Fri, 16 Oct 2020 16:00:00 +0000 The front-runners in Minnesota’s 1st and 3rd Congressional Districts took part in telephone debates on Politics Friday. Full Article
ida Politics Friday: Should we stop trusting pre-election polling? By www.mprnews.org Published On :: Fri, 06 Nov 2020 21:55:00 +0000 Is there really such a thing as a "shy Trump voter"? Who is contacted to take part in pre-election polls? And are they reliable or not? Full Article
ida Algerian Footballer Zinedine Zidane: French Immigrant Success Story By english.pravda.ru Published On :: Tue, 20 Aug 2024 17:50:00 +0300 Oh, boy… Have to go back a spell to expound with clarity on this one. Those of you that follow the ‘beautiful game’ – as in futbol – the name Zindedine Zidane, should always conjure up some fine sentiments. At a bare minimum – ‘Zizou’ – as he was affectionately known to legions of fans spanning the earth, just saying his name would bring a pleasant smile. Algerian Full Article Society
ida Investigación de la Oficina del jefe estatal de bomberos conduce a la acusación de un instalador de equipos de seguridad contra incendios By www.tdi.texas.gov Published On :: Mon, 3 Apr 2023 00:00:00 CDT Tras una investigación de la Oficina del jefe estatal de bomberos (State Fire Marshal’s Office, SFMO, por su nombre y siglas en inglés), un gran jurado del condado Jasper acusó a un instalador de equipos de seguridad contra incendios de dos cargos de manipulación de un documento gubernamental. Full Article
ida Global tablet shipments up 8% sequentially as market revives before holiday season By www.retailtechnologyreview.com Published On :: According to the latest Canalys data, worldwide tablet shipments reached 33 million in Q3 2023, marking a 7% annual decline. But this represents an 8% sequential increase, reflecting a revival of the tablet market ahead of the crucial holiday season and the strong performance of new entrants in the space. Full Article Mobile Computers Critical Issues
ida Sinch releases 2024 Black Friday and Cyber Monday predictions By www.retailtechnologyreview.com Published On :: Sinch, the company developing the way the world communicates through its Customer Communications Cloud, has released its predictions for the 2024 Black Friday and Cyber Monday (BF/CM) shopping season. Full Article Retail Supply Chain Internet Retailing Critical Issues Cloud Computing
ida 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
ida Pallet Truck Shop urges retailers to get ahead of Black Friday returns By www.retailtechnologyreview.com Published On :: The 2024 festive period could be a tricky one for retailers as shoppers hunt down the best deals amidst an ongoing cost of living crisis and focus the majority of their bargain hunting on the Black Friday weekend. Full Article Retail Supply Chain Internet Retailing Critical Issues
ida Uragan MLRS: Formidable weapon with its strengths and weaknesses By english.pravda.ru Published On :: Thu, 26 Sep 2024 20:13:00 +0300 The crews of Uragan multiple launch rocket systems (MLRS) of the Vostok group of forces of the Russian Army obliterated armored vehicles of the Armed Forces of Ukraine in the area of the Vremevsky salient. Artillery crews of the group of forces in the South Donetsk direction of hostilities struck a fortified area of the Armed Forces of Ukraine in the area of the Vremevsky salient. A salvo of 16 Uragan rockets (300 kilograms each) covers an area of 42 hectares — this is equivalent to six football fields. High-explosive shells are capable of piercing through concrete shelters 1.5 meters thick. Full Article Incidents
ida German Chancellor candidate ready to issue ultimatum to Putin By english.pravda.ru Published On :: Tue, 12 Nov 2024 19:25:00 +0300 Friedrich Merz, candidate for Chancellor of Germany from the Christian Democratic Union (CDU), said that he would be ready to issue Russia a 24-hour ultimatum. He also said that he could talk to the Russian President Vladimir Putin. "If there is a reason for this and an agreement is reached among European and transatlantic partners, then, of course, yes, I will call him," Friedrich Merz said. According to Merz, he will demand hostilities in Ukraine to end. Moscow will be given 24 hours to do this. If the ultimatum is not fulfilled, Merz will transfer Taurus cruise missiles to Kyiv and lift the ban on long-range strikes deep into Russian territory. Full Article World
ida What Will My Grocery Bill Be This Holiday Season? By www.newswise.com Published On :: Fri, 08 Nov 2024 11:10:57 EST What will my grocery bill be this holiday season? Full Article
ida Family Ties and Corporate Tax Avoidance By www.newswise.com Published On :: Mon, 11 Nov 2024 09:55:09 EST Full Article
ida How Black Friday Became Big Business Around the World By money.howstuffworks.com Published On :: Fri, 24 Nov 2023 08:00:02 -0500 Although the day of turkey, football and gathering together has remained a distinctly American holiday, the shopping day afterward has gone global in a big way. How did that happen? Full Article
ida BTS Jimin to Release English Version of 'Be Mine' Friday By world.kbs.co.kr Published On :: 2024-08-02 Jimin of BTS is set to release an English version of the single 'Be Mine.' The singer's agency BigHit Music said that the track would be released on Friday. 'Be Mine' is a track listed in...[more...] Full Article
ida KOSPI Slips 0.14% on Friday By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 15:52:04 +0900 [Economy] : The benchmark Korea Composite Stock Price Index shed three-point-48 points, or zero-point-14 percent, on Friday to close at two-thousand-561-point-15. The tech-heavy KOSDAQ gained nine-point-86 points, or one-point-34 percent, to close at 743-point-38.[more...] Full Article Economy
ida Unionized Seoul Subway Workers to Vote Friday Whether to Launch Strike By world.kbs.co.kr Published On :: Mon, 11 Nov 2024 18:31:15 +0900 [Economy] : Unionized Seoul subway workers will vote on Friday to decide whether they should launch a general strike as labor and management of Seoul's city-run subway operator are facing difficulty in negotiating wages and new hires. According to Seoul Metro, which operates subway Lines One through Eight and ...[more...] Full Article Economy
ida Variable stoichiometry and salt-cocrystal intermediate in the multicomponents of flucytosine: structural elucidation and its impact on stability By journals.iucr.org Published On :: Five multicomponent solid forms of an antifungal drug flucytosine are reported with a hygroscopic stability study. A detailed CSD search on the cocrystal/salts of flucytosine is evaluated and correlated the structures based on bond angles and bond distances. Full Article text
ida 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
ida 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
ida Small-angle scattering and dark-field imaging for validation of a new neutron far-field interferometer By journals.iucr.org Published On :: 2024-11-08 The continued advancement of complex materials often requires a deeper understanding of the structure–function relationship across many length scales, which quickly becomes an arduous task when multiple measurements are required to characterize hierarchical and inherently heterogeneous materials. Therefore, there are benefits in the simultaneous characterization of multiple length scales. At the National Institute of Standards and Technology, a new neutron far-field interferometer is under development that aims to enable a multi-scale measurement combining the best of small-angle neutron scattering (SANS) and neutron imaging and tomography. Spatially resolved structural information on the same length scales as SANS (0.001–1 µm) and ultra-small-angle neutron scattering (USANS, 0.1–10 µm) will be collected via dark-field imaging simultaneously with regular attenuation radiography (>10 µm). The dark field is analogous to the polarization loss measured in spin-echo SANS (SESANS) and is related to isotropic SANS through a Hankel transform. Therefore, we use this close relationship and analyze results from SANS, USANS, SESANS and dark-field imaging of monodisperse spheres as a validation metric for the interferometry measurements. The results also highlight the strengths and weaknesses of these neutron techniques for both steady-state and pulsed neutron sources. Finally, we present an example of the value added by the spatial resolution enabled by dark-field imaging in the study of more complex heterogeneous materials. This information would otherwise be lost in other small-angle scattering measurements averaged over the sample. Full Article text
ida Soft X-ray wavefront sensing at an ellipsoidal mirror shell By journals.iucr.org Published On :: 2024-06-06 A reliable `in situ' method for wavefront sensing in the soft X-ray domain is reported, developed for the characterization of rotationally symmetric optical elements, like an ellipsoidal mirror shell. In a laboratory setup, the mirror sample is irradiated by an electron-excited (4.4 keV), micrometre-sized (∼2 µm) fluorescence source (carbon Kα, 277 eV). Substantially, the three-dimensional intensity distribution I(r) is recorded by a CCD camera (2048 × 512 pixels of 13.5 µm) at two positions along the optical axis, symmetrically displaced by ±21–25% from the focus. The transport-of-intensity equation is interpreted in a geometrical sense from plane to plane and implemented as a ray tracing code, to retrieve the phase Φ(r) from the radial intensity gradient on a sub-pixel scale. For reasons of statistical reliability, five intra-/extra-focal CCD image pairs are evaluated and averaged to an annular two-dimensional map of the wavefront error {cal W}. In units of the test wavelength (C Kα), an r.m.s. value sigma_{cal{W}} = ±10.9λ0 and a peak-to-valley amplitude of ±31.3λ0 are obtained. By means of the wavefront, the focus is first reconstructed with a result for its diameter of 38.4 µm, close to the direct experimental observation of 39.4 µm (FWHM). Secondly, figure and slope errors of the ellipsoid are characterized with an average of ±1.14 µm and ±8.8 arcsec (r.m.s.), respectively, the latter in reasonable agreement with the measured focal intensity distribution. The findings enable, amongst others, the precise alignment of axisymmetric X-ray mirrors or the design of a wavefront corrector for high-resolution X-ray science. Full Article text
ida Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium] bis(μ-cis-1,2-diphenylethene-1,2-dithiolato-κ2S,S':κS)bis[(cis-1,2-diphenylethene-1,2-dithiolato-κ2S,S')iron(III)] dimethyl& By journals.iucr.org Published On :: 2023-12-26 The molecular structure of the solvated title salt, (C21H25N2)2[Fe2(C14H10S2)4]·2C3H7NO reveals that the anion is situated on a crystallographic inversion center in the triclinic space group Poverline{1}. The title compound crystallizes utilizing a network of weak π-stacking interactions of phenyl rings pertaining to the dithiolene unit. Moreover, the acidic imidazolium H atoms [N—C(H)—N] display non-classical hydrogen-bonding interactions of the C—H⋯O type to the oxygen atoms of the N,N-dimethyl formamide solvent, and hydrogen atoms on the backbone of imidazolium rings display weak C—H⋯S interactions with the dithiolene sulfur atoms. Full Article text
ida Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ3N,N',N'']nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate By journals.iucr.org Published On :: 2024-01-31 In the title complex, [Ni(C19H13N5)2](CF3SO3)2·(CH3CH2)2O, the central NiII atom is sixfold coordinated by three nitrogen atoms of each 2,6-bis(2-benzimidazolyl)pyridine ligand in a distorted octahedral geometry with two trifluoromethanesulfonate ions and a molecule of diethyl ether completing the outer coordination sphere of the complex. Hydrogen bonding contributes to the organization of the asymmetric units in columns along the a axis generating a porous supramolecular structure. The structure was refined as a two-component twin with a refined BASF value of 0.4104 (13). Full Article text
ida Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate By journals.iucr.org Published On :: 2024-03-28 The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. Full Article text
ida (SC,RS)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide By journals.iucr.org Published On :: 2024-04-26 The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an RS configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds. Full Article text
ida trans-Dichloridobis(secnidazole-κN3)copper(II) By journals.iucr.org Published On :: 2024-05-03 The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O and secnidazole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013). Inorg. Chim. Acta, 397, 94–100]. In the molecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on intermolecular O—H⋯Cl interactions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supramolecular network is based on R22(18) ring motifs, forming chains in the [010] direction. Full Article text
ida (2,5-Dimethylimidazole){N,N',N'',N'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate By journals.iucr.org Published On :: 2024-06-04 In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin. Full Article text
ida μ-Chlorido-bis{[1-benzyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-κC]silver(I)} chloride 1,2-dichloroethane hemisolvate By journals.iucr.org Published On :: 2024-09-10 The title compound, [Ag2(C19H20N2)4]Cl·0.5C2H4Cl2, can be readily generated by treatment of (1-benzyl-3-(2,4,6-trimethylphenyl)imidazolium chloride with sodium bis(trimethylsilyl)amide followed by silver chloride. The molecular structure of the compound was confirmed using NMR spectroscopy and single-crystal X-ray diffraction analysis. The crystal structure of the title compound at 110 K has monoclinic (P21/c) symmetry. The represented silver compound is of interest with respect to antibacterial properties and the structure displays a series of weak intermolecular hydrogen-bonding interactions with the chloride counter-anion. Full Article text
ida Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N')iridium(III) hexafluoridophosphate methanol monosolvate By journals.iucr.org Published On :: 2024-09-06 The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds. Full Article text
ida 4-Bromo-N,N'-diphenylbenzimidamide N'-oxide By journals.iucr.org Published On :: 2024-10-08 The title compound, C19H15BrN2O, crystallizes with two similar molecules in the asymmetric unit. The extended structure features dimers linked by pairs of N—H⋯O and C—H⋯O hydrogen bonds. The HNCNO moiety of the title compound shows delocalization over the N—C—N part, as evidenced by the similar C—N bond distances. Full Article text
ida Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester By journals.iucr.org Published On :: 2024-06-14 Geminal and vicinal bis(trifluoromethanesulfonate) esters are highly reactive alkylene synthons used as potent electrophiles in the macrocyclization of imidazoles and the transformation of bypyridines to diquat derivatives via nucleophilic substitution reactions. Herein we report the crystal structures of methylene (C3H2F6O6S2) and ethylene bis(trifluoromethanesulfonate) (C4H4F6O6S2), the first examples of a geminal and vicinal bis(trifluoromethanesulfonate) ester characterized by single-crystal X-ray diffraction (SC-XRD). With melting points slightly below ambient temperature, both reported bis(trifluoromethanesulfonate)s are air- and moisture-sensitive oils and were crystallized at 277 K to afford two-component non-merohedrally twinned crystals. The dominant interactions present in both compounds are non-classical C—H⋯O hydrogen bonds and intermolecular C—F⋯F—C interactions between trifluoromethyl groups. Molecular electrostatic potential (MEP) calculations by DFT-D3 helped to quantify the polarity between O⋯H and F⋯F contacts to rationalize the self-sorting of both bis(trifluoromethanesulfonate) esters in polar (non-fluorous) and non-polar (fluorous) domains within the crystal structure. Full Article text
ida Validation of electron-microscopy maps using solution small-angle X-ray scattering By journals.iucr.org Published On :: 2024-06-27 The determination of the atomic resolution structure of biomacromolecules is essential for understanding details of their function. Traditionally, such a structure determination has been performed with crystallographic or nuclear resonance methods, but during the last decade, cryogenic transmission electron microscopy (cryo-TEM) has become an equally important tool. As the blotting and flash-freezing of the samples can induce conformational changes, external validation tools are required to ensure that the vitrified samples are representative of the solution. Although many validation tools have already been developed, most of them rely on fully resolved atomic models, which prevents early screening of the cryo-TEM maps. Here, a novel and automated method for performing such a validation utilizing small-angle X-ray scattering measurements, publicly available through the new software package AUSAXS, is introduced and implemented. The method has been tested on both simulated and experimental data, where it was shown to work remarkably well as a validation tool. The method provides a dummy atomic model derived from the EM map which best represents the solution structure. Full Article text
ida Structural studies of β-glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus By journals.iucr.org Published On :: 2024-10-01 β-Glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus (Bgl1) has been denoted as having an attractive catalytic profile for various industrial applications. Bgl1 catalyses the final step of in the decomposition of cellulose, an unbranched glucose polymer that has attracted the attention of researchers in recent years as it is the most abundant renewable source of reduced carbon in the biosphere. With the aim of enhancing the thermostability of Bgl1 for a broad spectrum of biotechnological processes, it has been subjected to structural studies. Crystal structures of Bgl1 and its complex with glucose were determined at 1.47 and 1.95 Å resolution, respectively. Bgl1 is a member of glycosyl hydrolase family 1 (GH1 superfamily, EC 3.2.1.21) and the results showed that the 3D structure of Bgl1 follows the overall architecture of the GH1 family, with a classical (β/α)8 TIM-barrel fold. Comparisons of Bgl1 with sequence or structural homologues of β-glucosidase reveal quite similar structures but also unique structural features in Bgl1 with plausible functional roles. Full Article text
ida Community recommendations on cryoEM data archiving and validation By journals.iucr.org Published On :: 2024-02-15 In January 2020, a workshop was held at EMBL-EBI (Hinxton, UK) to discuss data requirements for the deposition and validation of cryoEM structures, with a focus on single-particle analysis. The meeting was attended by 47 experts in data processing, model building and refinement, validation, and archiving of such structures. This report describes the workshop's motivation and history, the topics discussed, and the resulting consensus recommendations. Some challenges for future methods-development efforts in this area are also highlighted, as is the implementation to date of some of the recommendations. Full Article text
ida CheckMyMetal (CMM): validating metal-binding sites in X-ray and cryo-EM data By journals.iucr.org Published On :: 2024-08-14 Identifying and characterizing metal-binding sites (MBS) within macromolecular structures is imperative for elucidating their biological functions. CheckMyMetal (CMM) is a web based tool that facilitates the interactive validation of MBS in structures determined through X-ray crystallography and cryo-electron microscopy (cryo-EM). Recent updates to CMM have significantly enhanced its capability to efficiently handle large datasets generated from cryo-EM structural analyses. In this study, we address various challenges inherent in validating MBS within both X-ray and cryo-EM structures. Specifically, we examine the difficulties associated with accurately identifying metals and modeling their coordination environments by considering the ongoing reproducibility challenges in structural biology and the critical importance of well annotated, high-quality experimental data. CMM employs a sophisticated framework of rules rooted in the valence bond theory for MBS validation. We explore how CMM validation parameters correlate with the resolution of experimentally derived structures of macromolecules and their complexes. Additionally, we showcase the practical utility of CMM by analyzing a representative cryo-EM structure. Through a comprehensive examination of experimental data, we demonstrate the capability of CMM to advance MBS characterization and identify potential instances of metal misassignment. Full Article text
ida 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
ida Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands By journals.iucr.org Published On :: 2024-07-30 In the course of an investigation of the supramolecular behaviour of copper(II) complexes with the 5-phenylimidazole/perchlorate ligand system (`blend') remarkable solvatomorphism has been observed. By employing a variety of crystallization solvents (polar protic, polar/non-polar aprotic), a series of 12 crystalline solvatomorphs with the general formula [Cu(ClO4)2(LH)4]·x(solvent) have been obtained [LH = 5-phenylimidazole, x(solvent) = 3.3(H2O) (1), 2(methanol) (2), 2(ethanol) (3), 2(1-propanol) (4), 2(2-propanol) (5), 2(2-butanol) (6), 2(dimethylformamide) (7), 2(acetone) (8), 2(tetrahydrofurane) (9), 2(1,4-dioxane) (10), 2(ethyl acetate) (11) and 1(diethyl ether) (12)]. The structures have been solved using single-crystal X-ray diffraction and the complexes were characterized by thermal analysis and infrared spectroscopy. The solvatomorphs are isostructural (triclinic, P1), with the exception of compound 9 (monoclinic, P21/n). The supramolecular structures and the role of the various solvents is discussed. All potential hydrogen-bond functionalities, both of the [Cu(ClO4)2(LH)4] units and of the solvents, are utilized in the course of the crystallization process. The supramolecular assembly in all structures is directed by strong recurring Nimidazole–H⋯Operchlorate motifs leading to robust scaffolds composed of the [Cu(ClO4)2(LH)4] host complexes. The solvents are located in channels and, with the exception of the disordered waters in 1 and the diethyl ether in 12, participate in hydrogen-bonding formation with the [Cu(ClO4)2(LH)4] complexes, serving as both hydrogen-bond acceptors and donors (for the polar protic solvents in 2–6), or solely as hydrogen-bond acceptors (for the polar/non-polar aprotic solvents in 7–11), linking the complexes and contributing to the stability of the crystalline compounds. Full Article text
ida Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one By journals.iucr.org Published On :: 2023-11-21 The title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C—H⋯O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C—H⋯N hydrogen bonds and C—H⋯π interactions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (68.3%), H⋯N/N⋯H (15.7%) and H⋯C/C⋯H (10.4%) interactions. Full Article text
ida Synthesis, crystal structure and Hirshfeld analysis of trans-bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato-κ2N2,S)palladium(II) ethanol mon By journals.iucr.org Published On :: 2023-11-16 The reaction between the (R,S)-fixolide 4-methylthiosemicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2]·C2H6O {common name: trans-bis[(R,S)-fixolide 4-methylthiosemicarbazonato-κ2N2S]palladium(II) ethanol monosolvate}. The asymmetric unit of the title compound consists of one bis-thiosemicarbazonato PdII complex and one ethanol solvent molecule. The thiosemicarbazononato ligands act as metal chelators with a trans configuration in a distorted square-planar geometry. A C—H⋯S intramolecular interaction, with graph-set motif S(6), is observed and the coordination sphere resembles a hydrogen-bonded macrocyclic environment. Additionally, one C—H⋯Pd anagostic interaction can be suggested. Each ligand is disordered over the aliphatic ring, which adopts a half-chair conformation, and two methyl groups [s.o.f. = 0.624 (2):0.376 (2)]. The disorder includes the chiral carbon atoms and, remarkably, one ligand has the (R)-isomer with the highest s.o.f. value atoms, while the other one shows the opposite, the atoms with the highest s.o.f. value are associated with the (S)-isomer. The N—N—C(=S)—N fragments of the ligands are approximately planar, with the maximum deviations from the mean plane through the selected atoms being 0.0567 (1) and −0.0307 (8) Å (r.m.s.d. = 0.0403 and 0.0269 Å) and the dihedral angle with the respective aromatic rings amount to 46.68 (5) and 50.66 (4)°. In the crystal, the complexes are linked via pairs of N—H⋯S interactions, with graph-set motif R22(8), into centrosymmetric dimers. The dimers are further connected by centrosymmetric pairs of ethanol molecules, building mono-periodic hydrogen-bonded ribbons along [011]. The Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are [atoms with highest/lowest s.o.f.s considered separately]: H⋯H (81.6/82.0%), H⋯C/C⋯H (6.5/6.4%), H⋯N/N⋯H (5.2/5.0%) and H⋯S/S⋯H (5.0/4.9%). Full Article text
ida Crystal structure and Hirshfeld surface analysis of a new benzimidazole compound, 3-{1-[(2-hydroxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}phenol By journals.iucr.org Published On :: 2024-01-01 The title compound, C20H16N2O2, is composed of two monosubstituted benzene rings and one benzimidazole unit. The benzimidazole moiety subtends dihedral angles of 46.16 (7) and 77.45 (8)° with the benzene rings, which themselves form a dihedral angle of 54.34 (9)°. The crystal structure features O—H⋯N and O—H⋯O hydrogen-bonding interactions, which together lead to the formation of two-dimensional hydrogen-bonded layers parallel to the (101) plane. In addition, π–π interactions also contribute to the crystal cohesion. Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are: H⋯H (47.5%), O⋯H/H⋯O (12.4%), N⋯H/H⋯N (6.1%), C⋯H/H⋯C (27.6%) and C⋯C (4.6%). Full Article text