A5018357479- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Enzyme Structure and Function
- Cancer therapeutics and mechanisms
- Advanced X-ray Imaging Techniques
- Protein Structure and Dynamics
- Advanced Electron Microscopy Techniques and Applications
- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Spectroscopy and Fluorescence Analysis
- Bioactive Compounds and Antitumor Agents
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Antibiotic Resistance in Bacteria
- Quantum Dots Synthesis And Properties
- Metal complexes synthesis and properties
- Free Radicals and Antioxidants
- Click Chemistry and Applications
- Chalcogenide Semiconductor Thin Films
- History and advancements in chemistry
- Fullerene Chemistry and Applications
- Force Microscopy Techniques and Applications
- Climate change and permafrost
- Various Chemistry Research Topics
- CCD and CMOS Imaging Sensors
- Porphyrin and Phthalocyanine Chemistry
Diamond Light Source
2013-2024
Memorial Sloan Kettering Cancer Center
2024
University of Bath
2012-2014
Rutherford Appleton Laboratory
2014
British Crystallographic Association
2014
Research Complex at Harwell
2014
Catawba Valley Medical Center
2008
University of Bradford
1981-1983
Nirmatrelvir (PF-07321332) is a nitrile-bearing small-molecule inhibitor that, in combination with ritonavir, used to treat infections by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). interrupts the viral life cycle inhibiting SARS-CoV-2 main protease (Mpro), which essential for processing polyproteins into functional nonstructural proteins. We report studies reveal that derivatives of nirmatrelvir and other Mpro inhibitors nonactivated terminal alkyne group positioned...
We report the preparation of high-quality, solvent-free [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) large single crystals (size up to 0.5 mm) by slow drying a chlorobenzene solution at room temperature. The monoclinic structure containing four PCBM molecules per unit cell was successfully solved (R-factor = 0.0512) via micro-focused X-ray diffraction and employed as reliable experimental model for further molecular dynamics simulations. find that first peak simulated...
The iron(III) and aluminium(III) complexes of 1,3-di(4-pyridyl)propane-1,3-dionato (dppd) 1,3-di(3-pyridyl)propane-1,3-dionato (dmppd), [Fe(dppd)3] 1, [Fe(dmppd)3] 2, [Al(dppd)3] 3 [Al(dmppd)3] 4 have been prepared. These adopt molecular structures in which the metal centres contain distorted octahedral geometries. In contrast, copper(II) zinc(II) [Cu(dppd)2] 5 [Zn(dmppd)2] 6 both form polymeric coordination pyridyl groups into axial positions neighbouring links discrete square-planar...
Since 2000, some thirteen quinolones and fluoroquinolones have been developed come to market. The quinolones, one of the most successful classes antibacterial drugs, stabilize DNA cleavage complexes with gyrase topoisomerase IV (topo IV), two bacterial type IIA topoisomerases. dual targeting topo helps decrease likelihood resistance developing. Here, we report on a 2.8 Å X-ray crystal structure, which shows that zoliflodacin, spiropyrimidinetrione antibiotic, binds in same site(s) as...
The solid-state, low-temperature linkage isomerism in a series of five square planar group 10 phosphino nitro complexes have been investigated by combination photocrystallographic experiments, Raman spectroscopy and computer modelling. factors influencing the reversible solid-state interconversion between nitrito structural isomers also investigated, providing insight into dynamics this process. cis-[Ni(dcpe)(NO2)2] (1) cis-[Ni(dppe)(NO2)2] (2) show 100 % η(1)-NO2 isomer η(1)-ONO form when...
A series of one-dimensional coordination polymers with parallel chains has been prepared by linking together M2(O2CR)4 paddle wheel units, where M is Cu or Zn and RCO2− biphenyl-4-carboxylate 4-iodobenzoate, pyrazine (pyz), 2-aminopyrazine (apyz) 1,4-diazabicyclo[2.2.2]octane (dabco) bridging ligands. The longer length the substituent in (bpc) allows for greater separation [Cu2(bpc)4(pyz)]·3.8BzOH 1 than previously observed related benzoate compounds, leading to formation larger channels...
Low temperature, single crystal photocrystallographic studies have been carried out on four square planar Group 10 complexes [Ni(PEt(3))(2)(NO(2))(2)] 1, [Pd(PPh(3))(2)(NO(2))(2)] 2, [Pd(AsPh(3))(2)(NO(2))(2)] 3 and [Pt(PPh(3))(2)(NO(2))(2)] 4, in which the two nitro groups adopt trans configuration. Irradiation with UV light, at 100 K, of crystals 1-3 photoisomerise from η(1)-NO(2) form to η(1)-ONO nitrito occurred. Complex 1 underwent 25% conversion before decomposition 2 46% 39%...
The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted opaque or highly refractive materials. It therefore essential X-ray beamline technology develops parallel to accommodate such difficult samples. In this paper, the use of microradiography microtomography reported as a tool for crystal visualization, location characterization beamlines at Diamond Light Source. technique...
Temperature control is a key aspect of macromolecular crystallography, with the technique cryocooling routinely being used to mitigate X-ray-induced damage. Beam-induced heating could cause temperature crystals rise above glass transition temperature, greatly increasing rate ruby 20-40 µm in size has been quantified non-invasively by monitoring emission wavelengths fluorescence during exposure X-ray beam. For beam sizes and dose rates typically rises are order 20 K. The changes observed...
The growing pressure on school curricula has meant crystals and the science of crystallography have been cut from or made optional for many educational programs. This omission is a serious disservice to history understanding modern sciences, given that underpins greatest advancements in over past century, critical component research papers patents, 29 Nobel Prizes awarded field. contribution describes simple activity target classroom public engagement with crystallography, using marshmallows...
Abstract One of the challenges for experimental structural biology in 21st century is to see chemical reactions happen. Staphylococcus aureus ( S. ) DNA gyrase a type IIA topoisomerase that can create temporary double-stranded breaks regulate topology. Drugs, such as gepotidacin, zoliflodacin and quinolone moxifloxacin, stabilize these normally transient DNA-strand kill bacteria. Crystal structures uncleaved with gepotidacin precursor (2.1Å GSK2999423) or doubly cleaved (or its progenitor...
Abstract DNA gyrase is a type IIA topoisomerase that can create temporary double-stranded breaks to regulate topology and an archetypical target of antibiotics. The widely used quinolone class drugs use water-metal ion bridge in interacting with the GyrA subunit gyrase. Zoliflodacin sits same pocket as quinolones but interacts GyrB also stabilizes lethal DNA-breaks. Gepotidacin had been observed sit on twofold axis complex, midway between two four base-pair separated DNA-cleavage sites has...
One of the challenges for experimental structural biology in 21st century is to see chemical reactions happen.
ABSTRACT THE EFFECTS OF FATIGUE caused by long work hours, working on call, and insufficient rest periods are often overlooked during reviews of perioperative documentation errors. RELATIONSHIP BETWEEN fatigue nurse charting errors prior to after implementation a reduced call schedule was examined at not‐for‐profit, Magnet community hospital. A SIGNIFICANT REDUCTION in nursing observed the implemented, with greatest reduction seen among nurses 12‐hour or shifts. AORN J 88 (July 2008) 88–95....
Intestinal microbiota composition is implicated in several diseases; understanding the factors that influence it are key to elucidating host-commensal interactions and designing microbiome-targeted therapies. We quantified how diet influences microbiome dynamics hospitalized patients. recorded 9,419 meals consumed by 173 patients undergoing hematopoietic cell transplantation profiled 1,009 longitudinally collected stool samples from 158 of them. Caloric intake was correlated with fecal...
DNA gyrase is a bacterial type IIA topoisomerase that can create temporary double-stranded breaks to regulate topology and an archetypical target of antibiotics. The widely used quinolone class drugs use water–metal ion bridge in interacting with the GyrA subunit gyrase. Zoliflodacin sits same pocket as quinolones but interacts GyrB also stabilizes lethal breaks. Gepotidacin has been observed sit on twofold axis complex, midway between two four-base-pair separated DNA-cleavage sites...
The measurement of diffraction data from macromolecular crystal samples held in vacuo holds the promise a very low X-ray background and zero absorption incident scattered beams, leading to better potential for accessing long wavelengths (>3 Å) native sulfur phasing. Maintaining hydration protein crystals under vacuum is achieved by use liquid jets, as with serial collection at free-electron lasers, or side-stepped cryocooling samples, implemented new synchrotron beamlines. Graphene has been...
Thin films of ZnS with a zinc to sulphur ratio about 1.13 were prepared by radiofrequency sputtering and subsequently implanted Mn ions. Luminescence was observed for concentrations (C) between 0.1 3 at.% after annealing at temperatures (TA) 300 500 degrees C. The intensity (I) the total photoluminescent signal can be described empirically as I approximately C exp(EA/kTA)-C2 exp(-EB/kTA) where EA EB represent activation energies 0.65 0.94 eV respectively. arising from first term this...
Developing methods to determine high-resolution structures from micrometre- or even submicrometre-sized protein crystals has become increasingly important in recent years. This applies both large complexes and membrane proteins, where production the subsequent growth of homogeneous is often challenging, samples which yield only micro- nanocrystals such as amyloid viral polyhedrin proteins. The versatile macromolecular crystallography microfocus (VMXm) beamline at Diamond Light Source...
A reproducible, and sample independent means of predictably obtaining large, well-ordered crystals has proven elusive in macromolecular crystallography. In the structure determination pipeline, crystallisation often proves to be a rate-limiting step, process even small or badly ordered can prove time-consuming laborious. This is particularly true field membrane protein crystallography this reflected limited number unique structures deposited data bank (less than 650 by June 2016 -...
Films of ZnS have been deposited by rf sputtering and subsequently implanted with Al. Examination the conductivities, after annealing, shows that Al is effective in decreasing film resistivity. At ∼ 300 K room-temperature conductivity could be reduced to 10−2 Ω−1 cm−1 compared 10−10 undoped films. The small activation energy 0.1 eV electrical temperature dependence thermoelectric power may possibly indicative impurity conduction.
The mounting of microcrystals (<10 µm) for single crystal cryo-crystallography presents a non-trivial challenge. Improvements in data quality have been seen with the development beamline optics, beam stability and variable size focusing from submicron to microns, such as at VMXm Diamond Light Source1. Further improvements will be gained through sample environment preparation. Microcrystals inherently generate weaker diffraction, therefore improving signal-to-noise is key collecting X-ray...