This manuscript chronicles the evolution of software used originally to control a diffractometer at a macromolecular crystallography beamline. The system has been augmented and rewritten. A modular and carefully organized suite of programs now handles the whole experimental environment from a single vantage point. It provides automatic logging of the experiment and communication with the user, all the way from an initial proposal to perform the work to the end of data collection. This has included construction of a relational database to organize all details of the experiment and incorporation of a robotic specimen changer to provide automation for high-throughput applications.
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http://dx.doi.org/10.1107/S0907444906030162 | DOI Listing |
Int J Mol Sci
January 2025
Research Institute of Chemistry, Peoples' Friendship University of Russia, 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.
In this study, we report the first example of acyclic (amino)(N-pyridinium)carbenoid gold(III) complexes synthesized via a coupling reaction between 2-pyridylselenyl chloride and Au(I)-bound isonitriles. The reaction involves an initial oxidative addition of the Se-Cl moiety to Au(I), followed by the nucleophilic addition of the pyridine fragment to the isonitrile's C≡N bond, furnishing a metallacycle. Importantly, this is the first example of the pyridine acting as a nucleophile towards metal-bound isonitriles.
View Article and Find Full Text PDFNat Microbiol
January 2025
Department of Molecular Microbiology, John Innes Centre, Norwich, UK.
Examples of long-range gene regulation in bacteria are rare and generally thought to involve DNA looping. Here, using a combination of biophysical approaches including X-ray crystallography and single-molecule analysis for the KorB-KorA system in Escherichia coli, we show that long-range gene silencing on the plasmid RK2, a source of multi-drug resistance across diverse Gram-negative bacteria, is achieved cooperatively by a DNA-sliding clamp, KorB, and a clamp-locking protein, KorA. We show that KorB is a CTPase clamp that can entrap and slide along DNA to reach distal target promoters up to 1.
View Article and Find Full Text PDFChirality
February 2025
Faculty of Chemistry, 'Alexandru Ioan Cuza' University of Iasi, Iasi, Romania.
Chirality plays a crucial role in the pharmacological activity of triazoles, a key scaffold in antifungal agents and various therapeutic applications. This study focuses on optimizing the enantiomeric resolution of chiral triazoles using supercritical fluid chromatography (SFC) and 10 different columns, either immobilized or coated, chlorinated or nonchlorinated, cellulose or amylose-based chiral stationary phases (CSPs). Four novel triazoles and two marketed ones (tebuconazole and hexaconazole) were separated to determine optimal resolution conditions.
View Article and Find Full Text PDFEur Biophys J
January 2025
Faculty of Sciences, P. J. Šafárik University, Košice, Slovakia.
X-ray crystallography has tremendously served structural biology by routinely providing high-resolution 3D structures of macromolecules. The extent of information encoded in the X-ray crystallography is proportional to which resolution the crystals diffract and the structure can be refined to. Therefore, there is a continuous effort to obtain high-quality crystals, especially for those proteins, which are considered difficult to crystallize into high-quality protein crystals of suitable sizes for X-ray crystallography.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong, China.
This study explores the concept of molecular orbital tuning for organic semiconductors through the use of '-diethynylated derivatives of 6,13-dihydro-6,13-diazapentacene ( and ). These novel molecules maintain the same molecular geometry and π-π stacking as their parent pentacene derivatives ( and ), as confirmed by X-ray crystallography. However, they exhibit altered frontier molecular orbitals in terms of the phase, nodal properties, and energy levels.
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