ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

Femtosecond X-rays illuminate disordered states during the early stages of crystallization 01/07/2025
Niozu, A.
In situ high-resolution cryo-EM reconstructions from CEMOVIS 24/06/2025
Cryo-electron microscopy can be used to image cells and tissue at high resolution. To ensure electron transparency, the sample thickness must not exceed 500 nm. Focused-ion-beam (FIB) milling has become the standard method for preparing thin samples (lamellae); however, the material removed by the milling process is lost, the imageable area is usually limited to a […]
Elferich, J.
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2 23/06/2025
In this report, we describe a set of structures of the engineered protein LCB2 that has been solved starting from different computer-predicted molecular replacement (MR) models. We found that AlphaFold3, AlphaFold2, MultiFOLD, Rosetta, RoseTTAFold and trRosetta all produced successful MR models for this three-helix bundle 58-residue protein, while some of the older predictors failed. To […]
Korban, S.A.
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints 17/06/2025
There is a need for fast, efficient and accurate solid-state structure optimization for imprecise crystal structures (`augmentation') for subsequent property prediction in the pharmaceutical industry. Crystal structures from single-crystal X-ray, 3D electron or powder diffraction are widely available but require augmentation to the same quality level for comparative studies. Properties can be best calculated when […]
Dittrich, B.
Models of thermal motion in small-molecule crystallography 06/06/2025
The Debye–Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data. This review marks its centenary by exploring its applications in small-molecule crystallography. We provide a historical overview of the development of the Debye–Waller factor and its foundations in lattice dynamics. The […]
Hoser, A.

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Modulation of the modulated magnetic structure of an Ho i-MAX phase described by a magnetic (3+2)-dimensional superspace group 23/01/2025
The magnetic structures of the Ho-based i-MAX phase (Mo2/3Ho1/3)2GaC were studied with neutron powder diffraction at low temperature. (Mo2/3Ho1/3)2GaC crystallizes in the orthorhombic space group Cmcm. The material undergoes two successive antiferromagnetic transitions at TN1 = 10 K and TN2 = 7.2 K. The magnetic structure below TN1 is incommensurate with the propagation vector k1 = (0, ky, […]
Colin, C.V.
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups 22/01/2025
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can […]
Sugden, I.J.
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe3+-doped single-crystal samples 14/01/2025
A series of Li+/Fe3+-doped enstatite crystals of composition Mg(2–2x)LixFexSi2O6 were synthesized and structurally characterized. Under the selected experimental conditions, we grew three crystals of Pbca orthopyroxene (OPX: x = 0.270–0.313) and two crystals of Pbcn protopyroxene (PPX: x = 0.156–0.164) using the flux-growth technique. The observed variation in the polyhedral volume and distortion of the M2 octahedron […]
Ballirano, P.
The seventh blind test highlights exciting developments in crystal structure prediction 01/12/2024
Arhangelskis, M.
The seventh blind test of crystal structure prediction: structure generation methods 01/12/2024
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first […]
Hunnisett, L.M.

ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

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