Showing papers in "IUCrJ in 2014"

TL;DR: Algorithms are presented that allowed a web-server implementation of PDB_REDO, and the first user results are discussed.

TL;DR: An enrichment ratio is derived from the decomposition of the crystal contact surface between pairs of interacting chemical species to investigate the propensity of different contact types to form.

TL;DR: The room-temperature structure of lysozyme is determined using 40000 individual diffraction patterns from micro-crystals flowing in liquid suspension across a synchrotron microfocus beamline.

TL;DR: The structure solution of T. brucei cathepsin B from 80 in vivo grown crystals with an average volume of 9 µm3 obtained by serial synchrotron crystallography at a microfocus beamline is reported.

TL;DR: The limits and possibilities of X-ray absorption near-edge spectroscopy in determining several effects associated with the nanocrystalline nature of materials are discussed in connection with the development of ZnO-based dilute magnetic semiconductors and iron oxide nanoparticles.

TL;DR: The preference of Br to form type II contacts over type I is explored by various techniques and some dihalogenated phenols are correlated with their structures.

TL;DR: The new automated iterative Hirshfeld atom refinement method is explained and validated through comparison of structural models of Gly–l-Ala obtained from synchrotron X-ray and neutron diffraction data at 12, 50, 150 and 295 K.

TL;DR: Cl/Br/I alternative substitutions in a series of dihalophenols indicate that type I and type II halogen···halogen contacts have different chemical nature.

TL;DR: Rietveld/MEM analysis applied to synchrotron powder X-ray diffraction data of dehydrated CHA zeolites with catalytically active Cu2+ reveals Cu2- in both the six- and eight-membered rings in the CHA framework, providing the first complete structural model that accounts for all Cu2+.

TL;DR: An emulsion-based serial crystallographic technology has been developed, in which single crystals are grown in nanolitre-sized droplets inside an X-ray semi-transparent microfluidic chip exploiting a negative feedback mechanism.

TL;DR: Bragg diffraction achieved from two-dimensional protein crystals using femtosecond X-ray laser snapshots is presented.

TL;DR: Recent advances in the crystallography of metal–organic frameworks (MOFs) are reviewed, including crystal growth, structural elucidation, in-situ and non-ambient crystallography.

TL;DR: The dual role of the Protein Data Bank as a repository of all macromolecular structures and as the major source of structural metadata for further analysis is discussed and suggestions are made on how to identify models that contain errors and could potentially degrade the quality of meta analyses.

TL;DR: Multi-component crystals of the anti-inflammatory drug acemetacin were prepared by melt crystallization and their X-ray crystal structures solved using single-crystal and high-resolution powder X-rays diffraction (PXRD) data.

TL;DR: NMR studies show the presence of LSAMs in solution and also the sequence of association of hydrogen bonding and π⋯π stacking interations that constitute the LS AMs.

TL;DR: The presentation of non-covalent interactions in protein X-ray crystal structures needs to routinely include their atomic precision, as detailed here; a user knowledge base for these precisions with examples is also offered.

TL;DR: The effect of high pressure on the synthesis, properties and atomic structure of multiferroic materials with perovskite or perovSkite-related structures is reviewed.

TL;DR: The complete structural transformation of ionic species in the precursor solution, over an amorphous solid and finally into crystalline nanoparticles, is elucidated by in situ investigations under supercritical solvothermal conditions.

TL;DR: The CheMin instrument has returned the first X-ray diffraction data for soil and drilled samples from Mars outcrops, revealing a suite of primary basaltic minerals, amorphous components and varied hydrous alteration products including phyllosilicates.

TL;DR: A method to map spin-resolved electron distribution from combined polarized neutron and X-ray diffraction is described and applied for the first time to a molecular magnet and it is shown that spin up density is 5% more contracted than spin down density.

TL;DR: X-ray crystallography and solution X-ray scattering structures of the MAT2 complex show an unexpected stoichiometry, offering a unique mechanism of regulation and thus providing a gateway for structure-based drug design in anticancer therapies including liver disease.

TL;DR: Usually, semiconductors with a band gap E g ≃ 3 eV or larger are called wide band gap materials, enabling the development of devices for solid-state lighting, but a large E g results in a high electrical breakthrough field, which is interesting for high-power electronics.

TL;DR: The use of synchrotron radiation for experimental electron-density determination during the last decade is reviewed and possible future directions of this field are examined.

TL;DR: Crystal structures of N-myristoyltransferase with four distinct Leishmania-selective small-molecule inhibitors identify key binding-site residues and suggest strategies to design compounds with increased affinity.

TL;DR: This review discusses the state of the field of single-crystal diffuse scattering (SCDS), including detectors, data collection and the modelling techniques, allowing increasingly detailed and quantitative analyses to be undertaken.

TL;DR: An overview of the effect of pressure on the structure of membranes and recent developments in high-pressure instrumentation is presented.

TL;DR: X-ray crystal structures of a variant of human carbonic anhydrase II in complex with four imidazole derivatives have been determined in order to identify the binding sites for such compounds, and a mechanism to explain the effects on catalytic activity is proposed.

TL;DR: Combining experimental methods from high-resolution small-molecule and macromolecular crystallography with theory proves to be fruitful in charge-density research to medicinal chemistry.

TL;DR: A hierarchical dielectric ordering in ferroelectric Bi2SiO5 was visualized by means of the maximum entropy method combined with electrostatic potential analysis via synchrotron radiation X-ray powder diffraction.

TL;DR: The role of the supramolecular synthon as the operational structural unit in the late stages of the crystallization event is highlighted with reference to polymorphs and pseudopolymorphs in the orcinol–bipyridine cocrystal system.