IUCrJ

Article	Citations
Many locks to one key: N-acetylneuraminic acid binding to proteins	62
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	42
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	39
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	34
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	32
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	29
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	29
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	28
Characterizing self-assembled structures made with magnetic Janus nanoparticles	27
Community recommendations on cryoEM data archiving and validation	24
CSD Communications of the Cambridge Structural Database	24
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	23
Peptide bonds revisited	22
Exploring serial crystallography for drug discovery	22
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	22
Waterless structures in the Protein Data Bank	21
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	21
JINXED: just in time crystallization for easy structure determination of biological macromolecules	19
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	18
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	18
Unravelling the components of diffuse scattering using deep learning	18
A new statistical metric for robust target detection in cryo-EM using 2D template matching	18
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	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	16
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	16
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	15
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	15
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	15
Data reduction in protein serial crystallography	14
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	14
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	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
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	14
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	14
Design and implementation of suspended drop crystallization	14
A step towards 6D WAXD tensor tomography	14
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	14
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	13
Using high pressure to understand the behavior of organic molecular crystals	13
Towards the extraction of the crystal cell parameters from pair distribution function profiles	13
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	12
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	12
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	12
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	12
Further adventures of the perovskite family	12
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	11
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	11
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	11
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	10
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	10
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	10
Going beyond ensemble average angular cross-correlation analysis	10
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	10
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	10
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	10
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	9
IUCrJ launches electron crystallography section	9
3D electron diffraction goes multipolar	9
Accelerating the discovery of new materials with deep learning	9
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	9
Crystal engineering in IUCrJ 2021: interactions, structures, properties	9
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	9
Using deep-learning predictions reveals a large number of register errors in PDB depositions	9
Linking solid-state phenomena via energy differences in `archetype crystal structures'	9
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	9
Sometimes Mother Nature only whispers	9
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	8
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	8
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	8
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	8
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	8
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	8
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	8

Commentary on `Facing the phase problem' by Wayne Hendrickson	8
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	8
Fourth-generation light sources	7
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	7
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	7
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	7
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	7
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	7
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	7
Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach	7
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	7
Towards automating single-particle cryo-EM data acquisition	7
Magellon – an extensible platform for cryo-EM data visualization, management and processing	7
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	7
Pink beam crystallography demonstrated in SFX	7
Combining experiment and prediction to explore surface chemistry and dissolution	7
Structural transformations and stability of benzo[a]pyrene under high pressure	7
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	6
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	6
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	6
Multi-crystal native-SAD phasing at 5 keV with a helium environment	6
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	6
Water: new aspect of hydrogen bonding in the solid state	6
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	6
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	6
Electrostatic landscapes in crystal engineering: a new perspective on synthons	6
Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide	6
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	6
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	6
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	6
Persistence of atoms in molecules: there is room beyond electron densities	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
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	6
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	6
Submission of structural biology data for review purposes	5
Focus on Quantum Crystallography	5
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	5
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	5
Peptide bonds strike back	5
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	5
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	5
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	5
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	5
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	5
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	5
Small but mighty: the power of microcrystals in structural biology	5
Symmetry of antiferroelectric crystals crystallized in polar point groups	5
Classification of perovskite structural types with dynamical octahedral tilting	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
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	5
Cryo-EM at ACA 2022	5
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	5
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	5
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	4
Formation of ibrutinib solvates: so similar, yet so different	4
Everything you always wanted to know about the Debye–Waller factor but were afraid to ask	4
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	4
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	4
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	4
Facing the phase problem	4
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	4
Structure and function relationship of formate dehydrogenases: an overview of recent progress	4
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	4
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	4
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	4
A new era is emerging at scientific user facilities	4
A deep learning solution for crystallographic structure determination	4
Chaperone-mediated MHC-I peptide exchange in antigen presentation	4
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	4
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	4
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	4
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	4
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	4
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	4
On interrogating electron microscopy images to discover proteins in the cell	4
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	4
Structure of ice VII with Hirshfeld atom refinement	4
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	4
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	4

Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	4
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	4
MRC2020: improvements to Ximdisp and the MRC image-processing programs	4
Whither structural biologists?	4
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	4
Solving molecular compounds from powder diffraction data: are results always reliable?	4
Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex	4
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	4
In situ high-resolution cryo-EM reconstructions from CEMOVIS	3
Solving protein structures by combining structure prediction, molecular replacement and direct-methods-aided model completion	3
`Mix-it-up': accessible time-resolved cryo-EM on the millisecond timescale	3
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	3
Models of thermal motion in small-molecule crystallography	3
Predicting photoactivity in dithienylethene crystalline solids	3
Introduction to the virtual thematic issue on room-temperature biological crystallography	3
Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder	3
High-speed high-resolution data collection on a 200 keV cryo-TEM	3
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	3
To bind, or not to bind, that is the question…	3
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal	3
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	3
AlphaFold and the future of structural biology	3
A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction	3
A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database	3
Crystallographic phase identifier of a convolutional self-attention neural network (CPICANN) on powder diffraction patterns	3
Microcrystals in structural biology: small samples, big insights	3
Biophysical and structural study of La Crosse virus endonuclease inhibition for the development of new antiviral options	3
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules	3
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	3
Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid	3
Phase quantification using deep neural network processing of XRD patterns	3
Highlighting radical sites through polarized neutron scattering from AFP-modulated polarized protons	3
What is isostructurality? Questions on the definition	3
Crossing length scales: X-ray approaches to studying the structure of biological materials	3
Formation and stabilization mechanism of mesoscale clusters in solution	3