IUCrJ

Article	Citations
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	61
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	59
AutoLEI : A step towards automatic 3D ED data processing	50
Neutron and photon science facilities at a crossroads: embracing innovation in a changing world	46
CSD Communications of the Cambridge Structural Database	43
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	41
Community recommendations on cryoEM data archiving and validation	38
Atomic resolution cryo-EM at 200 keV	33
Many locks to one key: N -acetylneuraminic acid binding to proteins	32
Cryo-EM-guided subtractive optimization of a novel VCP/p97 inhibitor	27
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	27
Characterizing self-assembled structures made with magnetic Janus nanoparticles	26
A new approach for serial electron diffraction data collection	25
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	25
Exploring serial crystallography for drug discovery	23
JINXED: just in time crystallization for easy structure determination of biological macromolecules	22
Evaluating the Volta phase plate for improved tomogram alignment in cryo-electron tomography	22
Atomic structure and formation mechanism of a newly discovered charge density wave in the m = 2 monophosphate tungsten bronze	22
Peptide bonds revisited	22
Waterless structures in the Protein Data Bank	22
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	22
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	21
Unravelling the components of diffuse scattering using deep learning	21
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	19
A new statistical metric for robust target detection in cryo-EM using 2D template matching	19

The measurement method matters	18
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	17
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	17
The effect of polymorphism on polymer properties: crystal structure, stability and polymerization of the short-chain bio-based nylon 52 monomer 1,5-pentanediamine oxalate	17
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	17
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	16
Data reduction in protein serial crystallography	16
FLEXR-MSA : electron-density map comparisons of sequence-diverse structures	16
Structure of the bacteriophage PhiKZ non-virion RNA polymerase bound to a p119L open promoter analogue	15
A step towards 6D WAXD tensor tomography	15
Defect structure of yttria-stabilized hafnia nanoparticles	15
Design and implementation of suspended drop crystallization	15
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	15
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	15
Towards the extraction of the crystal cell parameters from pair distribution function profiles	14
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	14
Functional role of a tethered domain as a naturally fused cognate partner is demonstrated in a three-domain copper nitrite reductase	14
Stereochemical aspects of the nucleophilic attack in different classes of L -asparaginases	13
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	13
Accurate temperature dependence of structure factors of L -alanine and taurine for quantum crystallography	13
Using high pressure to understand the behavior of organic molecular crystals	13
Further adventures of the perovskite family	13
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	13
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	13
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	13
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	13
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	12
Exploring fibers with X-ray eyes	12
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	12
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	12
Linking solid-state phenomena via energy differences in `archetype crystal structures'	11
CryoEM structures reveal allosteric regulation of the catalytic activity of the multi-protein human MAT enzyme complexes	11
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	11
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	11
Droplet-on-demand tape drive and X-ray emission spectroscopy prototypes for time-resolved serial crystallography on VMXi at Diamond Light Source	11
Discovery of an energy-dependent many-body process in the K β spectrum of manganese metal using extended-range high-energy-resolution fluorescence detect	11
Using deep-learning predictions reveals a large number of register errors in PDB depositions	11
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	11
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	10
Sometimes Mother Nature only whispers	10
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	10
High-throughput automated molecular replacement for small-molecule MicroED data	10
IUCrJ in 2025 – welcomes, farewells and special issues	10
3D electron diffraction goes multipolar	10
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	10
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	10
Commentary on `Facing the phase problem' by Wayne Hendrickson	9
Fourth-generation light sources	9
Obtaining single crystals containing cationic porphyrins from aqueous solutions: a systematic approach including nano-crystallization, organic modifiers and gel crystallization	9
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	9

STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	9
Magellon – an extensible platform for cryo-EM data visualization, management and processing	9
Structural insights into the antiviral efficacy of AG7404 against human rhinovirus 3C proteases	9
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	9
High-throughput inclined scanning three-dimensional X-ray diffraction microscopy via dual line–beam X-point scanning	9
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	9
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	8
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	8
Structural transformations and stability of benzo[ a ]pyrene under high pressure	8
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	8
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	8
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	8
Towards automating single-particle cryo-EM data acquisition	8
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	8
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	8
3D atomic structure determination with ultrashort-pulse MeV electron diffraction	8
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	8
Combining experiment and prediction to explore surface chemistry and dissolution	8
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	8
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	8
Persistence of atoms in molecules: there is room beyond electron densities	8
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	7
Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide	7
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	7
Water: new aspect of hydrogen bonding in the solid state	7
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	7
Automated microbatch-under-oil phase diagrams to rationalize serial crystallography sample preparation	7
Classification of perovskite structural types with dynamical octahedral tilting	7
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	7
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	7
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	7
Round robin on structure analysis from 3D electron diffraction data	6
Electrostatic landscapes in crystal engineering: a new perspective on synthons	6
Multi-crystal native-SAD phasing at 5 keV with a helium environment	6
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu 2− x	6
Anisotropic diffraction of materials with fibre symmetry: application to chitin cuticle	6
Focus on Quantum Crystallography	6
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	6
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	6
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	6
Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT	6
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	5
Small but mighty: the power of microcrystals in structural biology	5
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	5
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	5
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	5
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	5
Facing the phase problem	5
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	5
Radiation damage and the case for unpatterned fixed targets	5
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	5
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	5
Cryo-EM at ACA 2022	5
MRC2020 : improvements to Ximdisp and the MRC image-processing programs	5
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	5
Peptide bonds strike back	5
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective. Corrigendum	5
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	5
AXIS: a Lab-in-the-Loop machine learning approach for automated detection of macromolecular crystals	5
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	5
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	5
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	5
Models of thermal motion in small-molecule crystallography	4
Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex	4
A new era is emerging at scientific user facilities	4
Structure of ice VII with Hirshfeld atom refinement	4
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	4
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	4
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	4
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules	4
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	4
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	4
AlphaFold and the future of structural biology	4
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	4
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	4
Everything you always wanted to know about the Debye–Waller factor but were afraid to ask	4
A deep learning solution for crystallographic structure determination	4
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	4
Probing laser-driven surface and subsurface dynamics via grazing-incidence XFEL scattering and diffraction	4
Structure and function relationship of formate dehydrogenases: an overview of recent progress	4

Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa 2 Cu	4
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	4
Formation of ibrutinib solvates: so similar, yet so different	4
3D ED: Accessible, robust and accurate	4
Chaperone-mediated MHC-I peptide exchange in antigen presentation	4
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	4
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	4
Predicting photoactivity in dithienylethene crystalline solids	4
On interrogating electron microscopy images to discover proteins in the cell	4
A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction	3
`Mix-it-up': accessible time-resolved cryo-EM on the millisecond timescale	3
Phase transitions in rutile-related V 0.92 O 2 synthesized at high pressures and temperatures	3
A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database	3
To bind, or not to bind, that is the question…	3
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	3
Biophysical and structural study of La Crosse virus endonuclease inhibition for the development of new antiviral options	3
How cryoEM has advanced our understanding of bacteriophages and bacteriocins targeting Clostridioides difficile	3
Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid	3
Crystal clear. Engineering complexity	3
Crystallographic phase identifier of a convolutional self-attention neural network (CPICANN) on powder diffraction patterns	3
Phase quantification using deep neural network processing of XRD patterns	3
Broadband high-resolution X-ray ptychography system spanning tender to hard X-ray regimes	3
Highlighting radical sites through polarized neutron scattering from AFP-modulated polarized protons	3
Microcrystals in structural biology: small samples, big insights	3
Enzyme therapy in a structural light	3
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures	3
In situ high-resolution cryo-EM reconstructions from CEMOVIS	3
Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin	3
What is isostructurality? Questions on the definition	3