A5078364768- X-ray Diffraction in Crystallography
- Nanoplatforms for cancer theranostics
- Enzyme Structure and Function
- Nanoparticle-Based Drug Delivery
- Protein Structure and Dynamics
- Crystallization and Solubility Studies
- Advanced X-ray Imaging Techniques
- DNA and Nucleic Acid Chemistry
- Metal complexes synthesis and properties
- Spectroscopy Techniques in Biomedical and Chemical Research
- Metabolomics and Mass Spectrometry Studies
- Astronomical Observations and Instrumentation
- Cancer Research and Treatments
- Hyperglycemia and glycemic control in critically ill and hospitalized patients
- Advanced Electron Microscopy Techniques and Applications
- Biochemical and Molecular Research
- Computational Drug Discovery Methods
- RNA and protein synthesis mechanisms
- Metabolism, Diabetes, and Cancer
- Mast cells and histamine
- Machine Learning in Materials Science
- Advanced biosensing and bioanalysis techniques
- Lanthanide and Transition Metal Complexes
- Calibration and Measurement Techniques
- Solar and Space Plasma Dynamics
Diamond Light Source
2015-2024
University of Cambridge
2018
University of Bergen
2016
Oslo University Hospital
2016
Rutherford Appleton Laboratory
2013
University of Reading
2013
Trinity College Dublin
2013
Japan Science and Technology Agency
2011
Bruker (United States)
2011
Helmholtz-Zentrum Berlin für Materialien und Energie
2011
An expert system for macromolecular crystallography data reduction is presented, which builds on existing software to automate the complete process from images merged structure factor amplitudes. This can automatically identify multi-wedge, multi-pass and multiwavelength sets includes explicit procedures test crystallographic special cases. With push towards high-thoughput at synchrotron beamlines automation of solution, ability reduce with no user input fills an important gap in pipeline.
The DIALS project is a collaboration between Diamond Light Source, Lawrence Berkeley National Laboratory and CCP4 to develop new software suite for the analysis of crystallographic X-ray diffraction data, initially encompassing spot finding, indexing, refinement integration. design, core algorithms structure are introduced, alongside results from data biological chemical crystallography experiments.
xia 2 is an expert system for the automated reduction of macromolecular crystallography (MX) data employing well trusted existing software. The can process a full MX set consisting one or more sequences images at wavelengths from to structure-factor amplitudes with no user input. To achieve this many decisions are made, rationale which described here. In addition, it critical support testing hypotheses and allow feedback results later stages in analysis earlier points where were made:...
The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with mission to develop, test, distribute and promote software for macromolecular crystallography. CCP suite multiplatform collection of programs brought together by familiar execution routines, set common libraries graphical interfaces. has experienced several considerable changes since its last reference article, involving new infrastructure, original This which intended as general literature citation...
Rapid data collection and modern computing resources provide the opportunity to revisit task of optimizing model diffraction geometry prior integration. A comprehensive description is given new software that builds upon established methods by performing a single global refinement procedure, utilizing smoothly varying crystal lattice where appropriate. This technique extends multiple sets, providing useful constraints handle problem correlated parameters, particularly for small wedges data....
In processing X-ray diffraction data, the intensities obtained from integration of images must be corrected for experimental effects in order to place all on a common scale both within and between data collections. Scaling corrects such as changes sample illumination, absorption and, some extent, global radiation damage that cause measured symmetry-equivalent observations differ throughout set. This necessarily requires prior evaluation point-group symmetry crystal. paper describes evaluates...
Abstract The DIALS software for the processing of X‐ray diffraction data is presented, with an emphasis on how suite may be used as a toolkit processing. description starts overview history and intent toolkit, usage automated system, command‐line use, ultimately new tools can written using API to perform bespoke analysis. Consideration also made application techniques outside macromolecular crystallography.
In macromolecular crystallography, radiation damage limits the amount of data that can be collected from a single crystal. It is often necessary to merge sets multiple crystals; for example, small-wedge collections micro-crystals, in situ room-temperature and collection membrane proteins lipidic mesophases. Whilst indexing integration individual may relatively straightforward with existing software, merging small wedges presents new challenges. The identification consensus symmetry...
We report an atomic resolution X-ray crystal structure containing both enantiomers of rac-[Ru(phen)2dppz]2+ with the d(ATGCAT)2 DNA duplex (phen = phenanthroline; dppz dipyridophenazine). The first example any enantiomeric pair crystallized a shows different orientations Λ and Δ binding sites, separated by clearly defined structured water monolayer. Job plots show that same species is present in solution. Each enantiomer bound at TG/CA step intercalation from minor groove. One molecule...
The DIALS diffraction-modeling software package has been applied to serial crystallography data. Diffraction modeling is an exercise in determining the experimental parameters, such as incident beam wavelength, crystal unit cell and orientation, detector geometry, that are most consistent with observed positions of Bragg spots. These parameters can be refined by nonlinear least-squares fitting. In previous work, it challenging refine both sensors (metrology) on multipanel imaging detectors...
A novel raster-scanning method combining continuous sample translation with the fast readout of a Pilatus P6M detector has been developed on microfocus beamline I24 at Diamond Light Source. This grid-scan tool allows rapid evaluation large volumes without need to increase beam size through changes in hardware. slow version is available for slow-readout detectors. Examples use centring optically invisible samples and detecting characterizing numerous microcrystals mesh-like holder illustrate...
A new indexing method is presented which capable of multiple crystal lattices from narrow wedges diffraction data. The takes advantage a simplification Fourier transform-based methods that applicable when the unit-cell dimensions are known priori. efficacy this demonstrated with both semi-synthetic multi-lattice data and real recorded crystals ∼1 µm in size, where it shown up to six can be successfully indexed subsequently integrated 1° wedge Analysis shows improvements data-quality...
Abstract The X-ray free-electron laser (XFEL) allows the analysis of small weakly diffracting protein crystals, but has required very many crystals to obtain good data. Here we use an XFEL determine room temperature atomic structure for smallest cytoplasmic polyhedrosis virus polyhedra yet characterized, which failed solve at a synchrotron. These microcrystals, roughly micron across, accrue within infected cells. We new physical model diffraction, better estimates experimental signal,...
Herein, we describe the development of a novel dual air-bearing fixed-χ diffractometer for beamline I19 at Diamond Light Source. The is designed to facilitate rapid data collections possible with Dectris Pilatus 2M pixel-array photon-counting detector, while allowing remote operation in conjunction robotic sample changer. sphere-of-confusion made as small practicably possible, through use air-bearings both ω and φ axes. design construction new instrument described detail an accompanying...
Abstract By using X‐ray crystallography, we show that the complexes Λ/Δ‐[Ru(TAP) 2 (11‐CN‐dppz)] 2+ (TAP=1,4,5,8‐tetraazaphenanthrene, dppz=dipyridophenazine) bind DNA G‐quadruplex in an enantiospecific manner parallels specificity of these with duplex DNA. The Λ complex crystallises normally parallel stranded d(TAGGGTTA) tetraplex to give first such antiparallel strand assembly which syn ‐guanosine is adjacent at 5′ end quadruplex core. SRCD measurements confirm same conformational switch...
Abstract Despite recent advances in cryo-electron microscopy and artificial intelligence-based model predictions, a significant fraction of structure determinations by macromolecular crystallography still requires experimental phasing, usually means single-wavelength anomalous diffraction (SAD) techniques. Most synchrotron beamlines provide highly brilliant beams X-rays between 0.7 2 Å wavelength. Use longer wavelengths to access the absorption edges biologically important lighter atoms such...
Inosine-5'-monophosphate dehydrogenase (IMPDH) is an essential enzyme for nucleotide metabolism and cell proliferation. Despite IMPDH the target of drugs with antiviral, immunosuppressive antitumor activities, its physiological mechanisms regulation remain largely unknown. Using from industrial fungus Ashbya gossypii, we demonstrate that binding adenine guanine nucleotides to canonical sites regulatory Bateman domain induces different conformations significantly distinct catalytic...
A method for estimating the background under each reflection during integration that is robust in presence of pixel outliers presented. The uses a generalized linear model approach more appropriate use with Poisson distributed data than traditional approaches to outlier handling programs. algorithm most applicable very low level where assumptions normal distribution are no longer valid as an approximation distribution. It shown methods can result systematic underestimation values. This then...
[Ru(phen)2(dppz)]2+ has been studied since the 1990s due to its 'light-switch' properties. It can be used as a luminescent DNA probe, with emission switched on through binding. The luminescence observed is dependent solvent accessibility of pyrazine nitrogen atoms, and therefore sensitive changes in both binding site cation chromophore orientation. compound also chiral, there are distinct differences between enantiomers terms behaviour when bound variety sequences. Whilst number binary...