• Large bandgaps with low transmission in 3D macroporous silicon photonic crystals have been proved as an interesting technology for the development of optical filters and spectroscopic MIR gas sensors. (upc.edu)
  • The aim of this study is the investigation of different bandgap widening methods based on multiperiodic structures for 3D macroporous silicon photonic crystals. (upc.edu)
  • The band structure of three types of photonic crystals is studied. (go.jp)
  • In these photonic crystals, the rotationally asymmetric V-shaped air holes are combined while changing their orientation. (go.jp)
  • In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. (wikipedia.org)
  • Protein crystallography has been a dominant method for solving protein structures since 1958, improving over time as x-ray sources have grown more powerful, allowing more precise structure determinations. (bnl.gov)
  • Professor Michael Groll, Chair of Biochemistry in the Department of Chemistry at the TU Muenchen and his co-worker, Eva Maria Huber, in collaboration with Professor Marcus Groettrup, Chair of Immunology at the University of Konstanz (Germany) and director of the Biotechnology Institute Thurgau (BITg) in Kreuzlingen (Switzerland), now achieved a milestone: Using X-ray crystallography, they elucidated the crystal structures of both, the constitutive and the immunoproteasome of mice. (mytum.de)
  • By unifying the deposition and access of organic, metal-organic, and inorganic crystal structures we get a little closer to that magic bullet, at least in the area of crystallography, and make researchers' lives that much easier. (fiz-karlsruhe.de)
  • Scientist often use a technique called X-ray crystallography to study intermediate structures of frozen polymerase crystals as the enzyme constructs DNA. (elifesciences.org)
  • Herein is described procedures implemented in the Caffrey Membrane Structural and Functional Biology Group to harvest and cryo-cool membrane protein crystals grown in lipidic cubic and sponge phases for use in structure determination using macromolecular X-ray crystallography. (jove.com)
  • The CCDC supports structural chemistry research through the Cambridge Structural Database (CSD), the world's comprehensive, current and curated knowledge base of small molecule crystal structures. (fiz-karlsruhe.de)
  • doi:10.1002/anie.201607234,An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. (vu.nl)
  • However, using only powder XRD data, the crystal structure of the 90-atom molecule 3',5'-bis-O-decanoyl-2'-deoxyguanosine [denoted dG(C 10 ) 2 ] is challenging to determine due to its size and complexity, which makes the structure determination process particularly complicated. (cardiff.ac.uk)
  • It is anticipated that the synergy of experimental and computational methodologies used in this research will become an essential feature of strategies to further expand the application of powder XRD as a technique for structure determination of organic molecular materials of even greater complexity in the future. (cardiff.ac.uk)
  • The Rigaku XtaLAB Synergy-ED is a fully integrated electron diffractometer, with a seamless workflow from data collection to 3D structure determination. (rigaku.com)
  • Recent advances in chemistry have meant that the distinctions between inorganic and organic structures have become blurred, for instance through research to design new batteries, gas storage systems, zeolites, catalysts, magnets, and fuel additives. (fiz-karlsruhe.de)
  • As a result, researchers and educators worldwide, working across all fields of chemistry, are able to explore over one million crystallographic structures through a joint Access Structures service enabling them to view and retrieve deposited datasets associated with structures in the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). (fiz-karlsruhe.de)
  • Crystallographers can deposit organic, inorganic and metal-organic structures through a unified deposition service. (fiz-karlsruhe.de)
  • The new Diamond version 4.3 offers a small database with most common inorganic structure types as well as a configurable data sheet. (crystalimpact.com)
  • In this work, the novel approach of semi-supervised learning is applied towards the problem of identifying the Bravais lattice and the space group of inorganic crystals. (umd.edu)
  • Magnetic Properties and Thermal Dilatation Behavior and Crystal Structure of Fe(btz)2 (NCS)2 at 293 and 130 K," Inorganic Chemistry, Vol. 31, No. 24, 1992, pp. 4972-4979. (scirp.org)
  • T. Granier, B. Gallois, J. Gaultier, J.-A. Real and J. Zarembowitch, "High-Pressure Single-Crystal X-Ray Diffraction Study of Two Spin-Crossover Iron(II) Complexes: Fe(Phen)2(NCS)2 and Fe(Btz)2(NCS)2," Inorganic Chemistry, Vol. 32, No. 23, 1993, pp. 5305-5312. (scirp.org)
  • Reliable models at resolutions at least as low as 4 Å can be achieved thanks to low-resolution refinement tools such as secondary-structure restraints, restraints to known homologous structures, automatic global and local NCS restraints, `jelly-body' restraints and the use of novel long-range restraints on atomic displacement parameters (ADPs) based on the Kullback-Leibler divergence. (iucr.org)
  • As a final step in the process of solving a macromolecular crystal (MX) structure, refinement is carried out to maximize the agreement between the model and the X-ray data. (iucr.org)
  • To gain deeper understanding on a relationship between the electrode properties and the crystal structure of the Mg-Fe-O, the crystal structure is investigated by a Rietveld refinement using a synchrotron X-ray diffraction profile and an analysis on total correlation functions. (nature.com)
  • Single Crystal Refinement Suite for UNIX and Windows95/98/NT. (ccp14.ac.uk)
  • Structure Refinement Reference: "Okada, S. (ccp14.ac.uk)
  • Structure refinement software. (ccp14.ac.uk)
  • Single Crystal refinement Shelx with a full GUI. (ccp14.ac.uk)
  • Optimised for supramolecular structure refinement. (ccp14.ac.uk)
  • High resolution crystal structures of DNA polymerase intermediates are needed to study the mechanism of DNA synthesis in cells. (elifesciences.org)
  • Here we report five crystal structures of DNA polymerase I that capture new conformations for the polymerase translocation and nucleotide pre-insertion steps in the DNA synthesis pathway. (elifesciences.org)
  • Yet, to fully understand the mechanisms of DNA synthesis all intermediate structures need to be identified. (elifesciences.org)
  • Together, these structures provide new insight into the mechanism of DNA synthesis and highlight the dynamic nature of the finger subdomain in the enzyme active site. (elifesciences.org)
  • The structure and stereochemistry of TDF were confirmed by the route of synthesis, and spectrometric data. (who.int)
  • To obtain the structures of the OAH.ligand complexes, the ligand-free OAH crystals were soaked briefly with DFOA or oxalacetate. (rcsb.org)
  • TY - JOUR T1 - Syntheses and crystal structures of ruthenium and rhodium olefin complexes containing GaCp. (unboundmedicine.com)
  • UPTON, NY-Using x-rays to reveal the atomic-scale 3-D structures of proteins has led to countless advances in understanding how these molecules work in bacteria, viruses, plants, and humans-and has guided the development of precision drugs to combat diseases such as cancer and AIDS. (bnl.gov)
  • But many proteins can't be grown into crystals large enough for their atomic arrangements to be deciphered. (bnl.gov)
  • Soluble guanylate cyclases are nitric oxide-responsive signaling proteins in which the nitric oxide sensor is a heme-binding domain of unknown structure that we have termed the heme-NO and oxygen binding (H-NOX) domain. (nih.gov)
  • Certain proteins are needed to shape and organize the crystals as they form, but these proteins must be removed for enamel to harden normally. (medlineplus.gov)
  • Simple cubic (P) Body-centered cubic (I) Face-centered cubic (F) Vectors and planes in a crystal lattice are described by the three-value Miller index notation. (wikipedia.org)
  • The body-centred cubic ( bcc ) structure is the most stable form for sodium metal at 298 K (25°C). Under normal conditions, all of the Group 1 (alakali metals) elements are based upon the bcc structure. (webelements.com)
  • These microscopic crystals are arranged in organized bundles that give enamel its strength and durability. (medlineplus.gov)
  • Zinc oxide crystals can be considered as an alternative to gallium nitride for use in optoelectronic devices. (science24.com)
  • In the present work, the structural characteristics of bulk zinc oxide crystals, and their dependences on CVT growth process were done in details. (science24.com)
  • We study the surface diffusion and alloying of Sb into GaAs nanowires (NWs) with controlled axial stacking of wurtzite (Wz) and zinc blende (Zb) crystal phases. (lu.se)
  • The unit cell completely reflects the symmetry and structure of the entire crystal, which is built up by repetitive translation of the unit cell along its principal axes. (wikipedia.org)
  • The symmetry properties of the crystal are described by the concept of space groups. (wikipedia.org)
  • The crystal structure and symmetry play a critical role in determining many physical properties, such as cleavage, electronic band structure, and optical transparency. (wikipedia.org)
  • The unit cell is defined as the smallest repeating unit having the full symmetry of the crystal structure. (wikipedia.org)
  • The collection of symmetry operations of the unit cell is expressed formally as the space group of the crystal structure. (wikipedia.org)
  • LARBED data contain an enormous amount of information about examined specimen, including specimen thickness, the absolute values of structure factors, the crystal symmetry even of very thin ( (nanowerk.com)
  • C. Hu and U. Englert, "Space Filling versus Symmetry: Two Consecutive Crystal-to-Crystal Phase Transitions in a 2D Network," Angewandte Chemie International Edition, Vol. 45, No. 21, 2006, pp. 3457-3459. (scirp.org)
  • In the present work ZnO crystals were grown by Chemical Vapour Transport (CVT). (science24.com)
  • The crystallographic directions are geometric lines linking nodes (atoms, ions or molecules) of a crystal. (wikipedia.org)
  • To determine a protein structure, scientists measure how x-rays like those generated at NSLS-II diffract, or bounce off, the atoms in an ordered crystalline lattice consisting of many copies of the same protein molecule all arrayed the same way. (bnl.gov)
  • Magenta mesh patterns surrounding sulfur atoms intrinsic to the protein (yellow spheres) indicate the anomalous signals that were extracted using low-energy x-ray diffraction of thousands of crystals measuring less than 10 millionths of a meter, the size of a bacterium. (bnl.gov)
  • Even though these anomalous signals are weak, a big crystal usually has enough copies of the protein with enough sulfur atoms to make them measurable. (bnl.gov)
  • That gives scientists the phase information needed to pinpoint the location of the sulfur atoms and translate the diffraction patterns into a full 3-D structure. (bnl.gov)
  • 310 K) phase, the OA+ cation exhibits a combination of a twofold rotation of the NH3-CH2 head group about the crystal c-axis with a characteristic relaxation time of ∼6.2 ps, threefold rotations (C3) of NH3 and CH3 terminal groups, and slow librations of the other atoms. (ornl.gov)
  • The parts of the crystal exhibiting different colours are found to have distinct c lattice-parameter values , whereas the a parameter is virtually the same in all parts of the crystal. (science24.com)
  • The crystal structure of allophycocyanin from red algae Porphyra yezoensis (APC-PY) at 2.2-A resolution has been determined by the molecular replacement method. (rcsb.org)
  • Comparison of the structure of the H-NOX domain in two different crystal forms suggests a mechanism whereby alteration in the degree of distortion of the heme group is coupled to changes on the molecular surface of the H-NOX domain and potentially to changes in intermolecular interactions. (nih.gov)
  • Diamond is our outstanding molecular and crystal structure visualization software. (crystalimpact.com)
  • Diamond does not only draw nice pictures of molecular and crystal structures like most of its competitive programs do. (crystalimpact.com)
  • We have determined the crystal structure of an oxygen-binding H-NOX domain of one such signaling protein from the obligate anaerobe Thermoanaerobacter tengcongensis at 1.77-angstroms resolution, revealing a protein fold unrelated to known structures. (nih.gov)
  • These deviations from standard parameters can be explained by the different oxygen concentration at different crystal parts. (science24.com)
  • The crystal structure of OAH was determined alone, in complex with a mechanism-based inhibitor, 3,3-difluorooxalacetate (DFOA), and in complex with the reaction product, oxalate, to a resolution limit of 1.30, 1.55, and 1.65 A, respectively. (rcsb.org)
  • The scientists determined both structures alone and in complex with the compound PR-957 (ONX 0914). (mytum.de)
  • Here we report the 2.8 ¿ resolution crystal structure of the highly conserved S15-rRNA complex. (unboundmedicine.com)
  • Hilgenfeld's group reported earlier that a structure-based design of peptidomimetic α-ketoamides are also effective broad-spectrum inhibitors to the main and 3C protease of coronaviruses and enteroviruses as demonstrated by crystal structure of inhibitor-protease complex 4 . (nature.com)
  • Yin and Steitz, 2002 ), implying that DNAP-I follows a complex enzymatic pathway that contains numerous intermediates, many of which have not yet been observed in protein crystals. (elifesciences.org)
  • Platinum mononuclear complex, cis -[PtCl 2 (PyCN) 2 ] ( 1 , PyCN = 4-cyanopyridine), has been synthesized and characterized by single-crystal X-ray analysis. (scirp.org)
  • Crystal structure of the Bloom syndrome helicase BLM in complex with DNA (PDB ID: 4CGZ). (medscape.com)
  • Crystal structures and rotational dynamics of a two-dimensional metal halide perovskite (OA) 2 PbI 4. (ornl.gov)
  • In the search for nonaddictive opioid therapeutics and novel chemical tools to study physiological functions regulated by the KOP receptor, we screened in silico its recently released inactive crystal structure. (acs.org)
  • Connect and share knowledge within a single location that is structured and easy to search. (stackexchange.com)
  • X-ray structure determinations of dithiolate-diphenyl lead compounds 1b3b revealed that the trichalcogenated ligands are tridentate in 1b and 2b, and bidentate in 3b. (edu.mx)
  • Although collected for a single specimen orientation such LARBED patterns provide 3-dimensional information and thus enable researchers to better extract information about the structure of crystalline materials in various fields of applications such as materials science, geology and life sciences. (nanowerk.com)
  • A Penrose tiling, a 2D pattern that shows a similar lack of repetition as a 3D quasicrystal.Wikipedia Back in June, researchers at Ames laboratory in Iowa announced the discovery a new group of rare-earth quasicrystals-an unusual class of crystalline materials where the atomic structure boasts regular patterns that never repeat themselves. (nautil.us)
  • So instead of looking for diffraction and phase information from repeat copies of a protein in a single large crystal, the Brookhaven/Columbia team developed a way to take measurements from many tiny crystals, and then assemble the collective data. (bnl.gov)
  • A combination of experimental and computational methods has enabled researchers to establish the structure of one of the most challenging organic materials than has been determined to date based on the analysis of powder X-ray diffraction (XRD) data. (cardiff.ac.uk)
  • These services will enable researchers to share data through a single deposition portal and explore all chemical structures for free worldwide. (fiz-karlsruhe.de)
  • It integrates a multitude of functions, which overcome the work with crystal structure data - in research and education as well as for publications and presentations. (crystalimpact.com)
  • The reported semi-supervised generative deep-learning model can train on both labeled data, i.e. diffraction patterns with the associated crystal structure, and unlabeled data, i.e. diffraction patterns that lack this information. (umd.edu)
  • The entry contains experimental data from a crystal diffraction study. (vu.nl)
  • 2008). However, NIOSH analysis of animal toxicity data revealed that crystal structure did not have an effect on the dose-response relationships between TiO 2 dose and pulmonary inflammation or lung tumor response. (cdc.gov)
  • American Mineralogist Crystal Structure Database är ett gränssnitt till en databas som innehåller alla kristallstrukturer som har publicerats i American Mineralogist, Canadian Mineralogist och European Journal of Mineralogy samt importerar data från Physics and Chemistry of Minerals. (lu.se)
  • It offers an extensive set of functions that let you easily model any arbitrary portion of a crystal structure from a basic set of structural parameters (cell, space group, atomic positions). (crystalimpact.com)
  • To fulfil this objective, a series of geminal di-cationic Organic Ionic Crystals (OICs), based on C3-, C6-, C8- and C9-alkylbridged bis-(methylpyrrolidinium) bromide are synthesized, and the structural features, thermal properties and phase behaviours of these as synthesized OICs have been investigated. (bvsalud.org)
  • Five representative single crystal X-ray structures are discussed. (mdpi.com)
  • They have revealed that by using different decreasing periodicity groups, bandgaps with null transmission and widths as high as 1800 nm, 4 times the original single periodicity photonic crystal bandgap, can be obtained. (upc.edu)
  • Single crystal of 1 shows the temperature dependent phase transition around 140 K, where the crystal space groups change from P 2 1 / c (high temperature) to (low temperature), which is caused by the stabili zation of intermolecular interaction. (scirp.org)
  • K. Uemura, "Crystal Structure of cis -[PtCl 2 (PyCN) 2 ] (PyCN = 4-Cyanopyridine) Showing Temperature Dependent Single-Crystal-to-Single-Crystal Transformation," Advances in Materials Physics and Chemistry , Vol. 3 No. 1A, 2013, pp. 36-40. (scirp.org)
  • Using MicroED, a three-dimensional electron diffraction method, single crystals of all classes below one micron in size can be studied. (rigaku.com)
  • The XtaLAB Synergy-ED offers the ability to determine the single crystal structure from a single grain from powder samples. (rigaku.com)
  • In fact, one can determine the single crystal structure of multiple compounds present in a single powder sample. (rigaku.com)
  • There are two well-characterized polymorphs of acetaminophen with known single crystal structures. (rigaku.com)
  • Also refer to Auto-Mirror/Suite and Tutorials for Single Crystal Suites that link many of these programs together at the click of a button: E.g. (ccp14.ac.uk)
  • Single Crystal Software for PC. (ccp14.ac.uk)
  • Single Crystal Suite for PC. (ccp14.ac.uk)
  • Single Crystal suite with Source code released under the GNU Public Licence. (ccp14.ac.uk)
  • Single Crystal Suite Incorporating Shelx, Absen, etc. (ccp14.ac.uk)
  • Single Crystal Suite based around Shelx and multiple structure solution programs (Shelxs, Sir, Dirdif and Patsee). (ccp14.ac.uk)
  • The absolute stereochemical configuration (2R,5S) of emtricitabine was confirmed by means of a single crystal X-ray diffraction study. (who.int)
  • Titanium dioxide can exist in several crystal structures and some in vitro studies suggested crystal-dependent toxicity (Jiang et al. (cdc.gov)
  • These high density planes have an influence on the behavior of the crystal as follows: Optical properties: Refractive index is directly related to density (or periodic density fluctuations). (wikipedia.org)
  • Recently, Zhang and colleagues published a study in Science which reports about the crystal structure of the main protease (M pro , 3CL pro ) of SARS-CoV-2 1 . (nature.com)
  • The report summarized research on the following The study of the electronic spectrum of benzophenone crystals The study of the low temperature spectra of a number of ketones which showed perturbations, in the form of line broadening and The difference in linewidths for the singlet and triplet states of benzophenone which was used to determine a value of intersystem crossing rate constant. (dtic.mil)
  • The intensive study of physical properties and growth process of ZnO crystals is caused by its unique electrical and optical properties. (science24.com)
  • To establish a guideline for development of novel positive-electrode materials with better electrochemical properties, most of the previous works paid special attention on the crystal structures since diffusion mechanisms of Mg 2+ in the electrode materials must be related to their atomic configurations. (nature.com)
  • In addition, some studies focused on a Mg/ M ratio and investigated effects of the ratio on electrochemical properties and crystal structures. (nature.com)
  • Insight into the structure and transport properties of pyrrolidinium-based geminal dicationic-organic ionic crystals: unravelling the role of alkyl-chain length. (bvsalud.org)
  • Their properties are dependent on the crystal structure. (lu.se)
  • Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. (wikipedia.org)
  • It is indicated from X-ray diffraction patterns that the Mg-Fe-O and Mg-Ni-O samples have the spinel and rocksalt structures, respectively. (nature.com)
  • Collecting such diffraction patterns of a sample from several different directions uniquely identifies a specific crystal structure. (nanowerk.com)
  • In this work, powder diffraction patterns are classified into all 14 Bravais lattices and 144 space groups (the number is limited due to sparse coverage in crystal structure databases), which covers more crystal classes than other studies. (umd.edu)
  • To tackle this challenge, scientists at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory and colleagues at Columbia University have developed a new approach for solving protein structures from tiny crystals. (bnl.gov)
  • After pouring solvent containing the microcrystals over these well-mount grids, the scientists removed the solvent and froze the crystals that were trapped on the grids. (bnl.gov)
  • Airborne asbestos fibers are defined as those particles having (1) an aspect ratio of 3 to 1 or greater and (2) the mineralogic characteristics (that is, the crystal structure and elemental composition) of the asbestos minerals and their nonasbestiform analogs. (cdc.gov)
  • We propose that upon cooling from 160 to 140 K, domains of the crystal containing fewer defects stay in the tetragonal phase longer than highly defected domains that readily transform to the high bandgap orthorhombic phase at higher temperatures. (lu.se)
  • Wuxian Shi, Martin Fuchs, Sean McSweeney, Babak Andi, and Qun Liu at the FMX beamline at Brookhaven Lab's National Synchrotron Light Source II, which was used to determine a protein structure from thousands of tiny crystals. (bnl.gov)
  • This contrasts with a previous cryogenic crystal structure of the V66E mutant, but is consis- tent with the room-temperature crystal structure reported here. (lu.se)
  • Crystal structure is described in terms of the geometry of arrangement of particles in the unit cells. (wikipedia.org)
  • The crystal packing of title compounds is stabilized by several non-bonded interactions. (edu.mx)
  • Researchers have used a combined powder XRD, solid-state NMR and computational approach to determine the structure of 3',5'-bis-O-decanoyl-2'-deoxyguanosine. (cardiff.ac.uk)
  • DNA molecules consist of two separate strands that spiral around each other to form a structure called the double helix. (elifesciences.org)
  • Literature shows a variety of crystal phase transition temperatures and often a spread of the transition over tens of degrees Kelvin. (lu.se)
  • These approaches for incorporating crystal structure and coating considerations into exposure limits suggest a possible path towards developing occupational exposure limits for a group of nanomaterials varying in crystal structure and surface coatings, but with similar modes of biological action. (cdc.gov)
  • Comparison between the OAH structure and that of the closely related enzyme, 2,3-dimethylmalate lyase, suggests potential determinants of substrate preference. (rcsb.org)
  • We suggest that these new structures, along with previously solved structures, highlight the dynamic nature of the finger subdomain in the enzyme active site. (elifesciences.org)
  • This modified method captured different steps in the process and detailed how the enzyme adjusts its structure as it moves along the template strand. (elifesciences.org)
  • We find that the band structure is very sensitive to the method of combination. (go.jp)