Showing papers in "IUCrJ in 2019"

TL;DR: A Bayesian approach to estimate the trajectories of particle motion in electron cryo-microscopy single-particle analysis is presented.

TL;DR: A pipeline tool called Namdinator is presented that enables the user to run a molecular dynamics flexible fitting (MDFF) simulation in a fully automated manner, online or locally, in a fast and easy way.

TL;DR: Several structures were determined by single-particle cryoEM at 100 keV and the implications for future electron cryomicroscopes are considered.

TL;DR: This work describes a cryo-EM grid freezing device capable of rapidly mixing and plunge freezing grids within 10 ms, and its application in time-resolved structural studies.

TL;DR: Serial rotation electron diffraction enables fully automated screening and data acquisition on submicrometre-sized crystals using the continuous rotation method via combined image processing and control of the transmission electron microscopy hardware.

TL;DR: It is demonstrated that real-space extrapolation from a synchrotron dose series reproduces key features of the damage-free structure obtained using an X-ray free-electron laser.

TL;DR: The first systematic study is presented of π interactions between non-aromatic rings, based on the authors’ own results from an experimental X-ray charge-density analysis assisted by quantum chemical calculations.

TL;DR: In this article, a method was presented for the rapid determination of multiple co-crystal structures for a target GPCR in complex with various ligands, taking advantage of the serial femtosecond crystallography approach.

TL;DR: PAF, a small cationic antifungal protein has been co-crystallized with a series of anionic calixarenes to reveal novel interaction modes and yielded a PAF dimer in both the solid state and the solution state.

TL;DR: A large number of topological materials with a CsCl-type structure in crystallographic databases are explored and their crystal and electronic structures are studied.

TL;DR: A method is presented to estimate a new local quality measure for 3D cryoEM maps that adopts the form of a ‘local resolution’ type of information that avoids the issues of most current methods.

TL;DR: MicroED data can be collected with the fastest and most sensitive cameras that are typically reserved for single-particle electron microscopy.

TL;DR: Competition between different Heusler structure types is explored and the competitive mechanism between the L21 cubic system and its L10 tetragonal system is explored.

TL;DR: Changes in the c/a ratio and the effect of uniform strain for the tetragonal transformation of X 2 − xMn1 +‬xV were studied, and surprisingly, all the Mn-poor alloys undergo possible tetrangular distortion and attain a stable tetragon phase, whereas Mn-rich alloys do not have, or have only to a small extent, tetr diagonal distortion.

TL;DR: How to optimize experimental setups to make BioXPCS measurements feasible at new generation synchrotron sources is explained.

TL;DR: Direct protein crystallization on fixed-target sample holders allows highly efficient serial crystallography experiments and ligand-binding studies.

TL;DR: The first injector-based serial crystallography experiments carried out at a pink X-ray beam source, the BioCARS beamline at the Advanced Photon Source, are presented.

TL;DR: It is shown that transforming cryo-EM densities to confidence maps followed by false discovery rate-based thresholding provides a robust way to interpret cryo -EM structures.

TL;DR: The short- and long-range order of thin films with thicknesses down to 3 nm were studied by applying PDF analysis to data collected by surface high-energy X-ray diffraction at a time resolution on the scale of seconds.

TL;DR: The performances of three image-classification algorithms were evaluated, which lead to different datasets and subsequently result in different electron density maps of the reconstructed models.

TL;DR: The large decoupling between global and specific radiation damage at cryogenic temperature appears to be practically abolished at room temperature, which has positive implications for time-resolved protein crystallography.

TL;DR: In this article, a 3D coherent diffractive imaging from photon-sparse random projections is presented, showing that a sparsity of order 1.3 × 10−3 photons per pixel per frame can be overcome, lending vital insight to the solution of the atomic resolution XFEL single-particle imaging problem.

TL;DR: In this paper, the first new protein structure determined by 3D electron diffraction data is presented: a previously unobserved polymorph of hen egg-white lysozyme, which grows as needle-shaped submicrometric crystals simply by vapor diffusion starting from previously reported crystallization conditions.

TL;DR: Here, an efficient solution using high-throughput, fixed-target serial femtosecond crystallography at an XFEL is demonstrated.

TL;DR: By computationally reverse-engineering the duplication, fusion and diversification events in the evolutionary history of a WD40 protein, a perfectly symmetrical homologue called Tako8 was made, a fourfold-symmetrical protein in which neighbouring blades carry compensating charges.

TL;DR: The expanding toolkit of structural biology, with further advances in the technologies associated with cryoEM, synchrotrons and XFELs, and the ease of their use, should continue to enable the wider community to address more complicated and demanding scientific questions, ensuring the ‘pole position’ of structural Biology.

TL;DR: Radiation damage to small-molecule compounds during synchrotron-diffraction data collection, under a range of conditions, is reported, characterized and analysed.

TL;DR: Serial crystallography using polychromatic X-rays and a novel JUNGFRAU detector allows the recording of a complete diffraction dataset in 30 s.

TL;DR: The superior image quality given by the DE64 direct electron detector in counting mode is more important for high-resolution cryo-EM reconstructions than its superior throughput in integrating mode.

TL;DR: Cryo-EM has seen unabated growth and adoption in the last three years, and continued support at institutional, regional and national levels is essential to sustain its evolution.