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The following articles are a selection of those recently accepted for publication in IUCrJ.
See also Forthcoming articles in all IUCr journals.
research papersNovel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening
This is the first instance where fragment compound screening has been integrated with the crystallographic beamline at SSRF in China. 800 fragments were screened in just two days and 91 effective compounds were identified.
research papersAccounting for electron beam-induced warping of molecular nanocrystals in MicroED structure determination
Here we identify and characterize the warping of molecular crystal lattices induced by electron beam exposure during microcrystal electron diffraction (MicroED/3DED) data collection. We find changes to consensus crystal lattice orientation that are often dramatic, and appear ubiquitous in small organic molecule crystals. This evidence highlights the relevance of crystal bending or warping as a consequence of radiation-induced damage on molecular specimens, and points to it as a fundamental source of error in MicroED/3DED data collection and structure determination.
research papersExperimental electronic structure of copper complexes with biphenyldiimino dithioether – model of blue copper proteins
The differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand as the model structures of the `blue copper proteins' were studied.
feature articlesFAIR data – the photon and neutron communities move together towards Open Science
The German project DAPHNE4NFDI – together with the European Synchrotron and Free Electron Laser User Organization (ESUO), the European Neutron Scattering Association (ENSA), and European synchrotron and neutron facilities – continue the development of FAIR data handling procedures laid out by the EU-funded projects PaNOSC and ExPaNDS. Written by members of these organizations, `the white paper' documents the current status of this discussion.
research papersSCXRD, CSP-NMRX and microED in the quest for three elusive polymorphs of meloxicam
The case of three elusive polymorphs of meloxicam highlights the strengths and weaknesses of single-crystal X-ray diffraction, crystal structure prediction–NMR crystallography and microcrystal electron diffraction as crystal structure determination approaches. Each method was successful in solving only one of the polymorphs, showcasing the advantage of using the whole arsenal of available techniques.
research papersAdvancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties
By implementing the aspherical atom model to normal mode refinement we obtained accurate structures [including H-atom positions and anisotropic displacement parameters (ADPs)] and heat capacity from single-crystal X-ray diffraction data.
research papersReal-time data processing for serial crystallography experiments
We report the use of streaming data interfaces to process data in real time from serial crystallography experiments, with a latency of less than 1 s per frame and without requiring intermediate data storage on disk.
research papersNew statistical metric for robust target detection in cryo-EM using 2D template matching
A novel statistical metric for 2D template matching (2DTM), the 2DTM p-value, has been developed to improve the detection of targets in cryo-EM images under various imaging and sample conditions, particularly for smaller and aspherical targets.
