IUCrJ

Article	Citations
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	71
Many locks to one key: N-acetylneuraminic acid binding to proteins	57
An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser. Corrigendum	44
A new approach for serial electron diffraction data collection	38
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	38
CSD Communications of the Cambridge Structural Database	37
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	34
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	32
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	28
Community recommendations on cryoEM data archiving and validation	27
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	26
Characterizing self-assembled structures made with magnetic Janus nanoparticles	26
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	24
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	24
Peptide bonds revisited	24
Waterless structures in the Protein Data Bank	24
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	23
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	22
Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction an	21
Exploring serial crystallography for drug discovery	21
JINXED: just in time crystallization for easy structure determination of biological macromolecules	21
Unravelling the components of diffuse scattering using deep learning	20
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	20
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	18
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	18

A new statistical metric for robust target detection in cryo-EM using 2D template matching	18
Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D	17
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	15
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	15
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	15
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	15
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	14
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	14
Towards the extraction of the crystal cell parameters from pair distribution function profiles	14
A step towards 6D WAXD tensor tomography	14
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	14
Design and implementation of suspended drop crystallization	14
Lipid transport across the mycobacterial cell envelope	14
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	14
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	14
Data reduction in protein serial crystallography	14
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	14
Using high pressure to understand the behavior of organic molecular crystals	13
Further adventures of the perovskite family	13
Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction	13
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	13
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	13
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	12
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	12
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	12
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	11
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	11
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	11
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	11
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	11
Going beyond ensemble average angular cross-correlation analysis	10
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	10
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	10
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	9
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	9
Using deep-learning predictions reveals a large number of register errors in PDB depositions	9
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	9
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	9
Discovery of an energy-dependent many-body process in the Kβ spectrum of manganese metal using extended-range high-energy-resolution fluorescence detection with advanced structural insights fro	9
Linking solid-state phenomena via energy differences in `archetype crystal structures'	9
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	9
Crystal engineering in IUCrJ 2021: interactions, structures, properties	9
IUCrJ launches electron crystallography section	8
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	8
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	8
Accelerating the discovery of new materials with deep learning	8
3D electron diffraction goes multipolar	8
Molecular basis of dimerization of lytic transglycosylase revealed by the crystal structure of MltA from Acinetobacter baumannii	8
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	8
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	8

The nature of halogen bonding: insights from interacting quantum atoms and source function studies	7
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	7
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	7
Pink beam crystallography demonstrated in SFX	7
Commentary on `Facing the phase problem' by Wayne Hendrickson	7
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	7
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	7
Fourth-generation light sources	7
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	7
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	7
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	7
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	7
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	6
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	6
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	6
Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach	6
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	6
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	6
Structural transformations and stability of benzo[a]pyrene under high pressure	6
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	6
Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state	6
Towards automating single-particle cryo-EM data acquisition	6
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	6
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	6
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	6
Prism-based scanning X-ray microscopy	6
Combining experiment and prediction to explore surface chemistry and dissolution	6
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	6
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	6
Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide	5
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	5
Persistence of atoms in molecules: there is room beyond electron densities	5
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	5
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	5
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	5
Quantifying magnetic anisotropy using X-ray and neutron diffraction	5
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	5
Water: new aspect of hydrogen bonding in the solid state	5
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	5
Multi-crystal native-SAD phasing at 5 keV with a helium environment	5
Classification of perovskite structural types with dynamical octahedral tilting	5
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	5
Crystal structure of a MarR family protein from the psychrophilic bacterium Paenisporosarcina sp. TG-14 in complex with a lipid-like molecule	5
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	5
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	5
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	5
Electrostatic landscapes in crystal engineering: a new perspective on synthons	5
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser	5
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	5
Peptide bonds strike back	4
Submission of structural biology data for review purposes	4
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	4
Facing the phase problem	4
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	4
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	4
MRC2020: improvements to Ximdisp and the MRC image-processing programs	4
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	4
virusMED: an atlas of hotspots of viral proteins	4
Symmetry of antiferroelectric crystals crystallized in polar point groups	4
Cryo-EM at ACA 2022	4
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	4
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	4
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	4
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	4
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	4
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	4
A deep learning solution for crystallographic structure determination	4
Small but mighty: the power of microcrystals in structural biology	4
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	4
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	4
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	4
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	4
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	4
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	4
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	4
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	4
On interrogating electron microscopy images to discover proteins in the cell	3
Models of thermal motion in small-molecule crystallography	3
Solving molecular compounds from powder diffraction data: are results always reliable?	3
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	3

Formation of ibrutinib solvates: so similar, yet so different	3
Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	3
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	3
Predicting photoactivity in dithienylethene crystalline solids	3
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	3
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	3
Structure of ice VII with Hirshfeld atom refinement	3
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	3
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	3
Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments	3
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	3
Structure and function relationship of formate dehydrogenases: an overview of recent progress	3
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	3
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	3
AlphaFold and the future of structural biology	3
Experimental evidence for the benefits of higher X-ray energies for macromolecular crystallography	3
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	3
Chaperone-mediated MHC-I peptide exchange in antigen presentation	3
A new era is emerging at scientific user facilities	3
Whither structural biologists?	3
Everything you always wanted to know about the Debye–Waller factor but were afraid to ask	3
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	3
Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex	3
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	3