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	41
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	35
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	35
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	32
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	31
CSD Communications of the Cambridge Structural Database	30
Characterizing self-assembled structures made with magnetic Janus nanoparticles	30
Community recommendations on cryoEM data archiving and validation	25
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	25
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	24
Peptide bonds revisited	24
Waterless structures in the Protein Data Bank	23
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	22
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	22
JINXED: just in time crystallization for easy structure determination of biological macromolecules	21
Exploring serial crystallography for drug discovery	20
A new statistical metric for robust target detection in cryo-EM using 2D template matching	19
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	19
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	19
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	19
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	19
Unravelling the components of diffuse scattering using deep learning	18

Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	17
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	16
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	16
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	15
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	15
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	15
Design and implementation of suspended drop crystallization	14
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	14
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	14
Towards the extraction of the crystal cell parameters from pair distribution function profiles	14
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	14
A step towards 6D WAXD tensor tomography	14
Using high pressure to understand the behavior of organic molecular crystals	14
Further adventures of the perovskite family	14
Data reduction in protein serial crystallography	14
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	14
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	14
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	14
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	13
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	13
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	13
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	12
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	12
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	12
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	11
Going beyond ensemble average angular cross-correlation analysis	11
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	11
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	11
Using deep-learning predictions reveals a large number of register errors in PDB depositions	10
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	10
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	10
Crystal engineering in IUCrJ 2021: interactions, structures, properties	10
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	10
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	10
Linking solid-state phenomena via energy differences in `archetype crystal structures'	10
IUCrJ launches electron crystallography section	9
3D electron diffraction goes multipolar	9
Sometimes Mother Nature only whispers	9
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	9
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	9
Accelerating the discovery of new materials with deep learning	9
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	9
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	9
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	9
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	9
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	9
Commentary on `Facing the phase problem' by Wayne Hendrickson	9
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	9
Fourth-generation light sources	8
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	8

Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	8
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	8
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	8
Towards automating single-particle cryo-EM data acquisition	8
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	8
Magellon – an extensible platform for cryo-EM data visualization, management and processing	8
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	8
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	7
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	7
Combining experiment and prediction to explore surface chemistry and dissolution	7
Crystal structure of a constitutive active mutant of adenosine A 2A receptor	7
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	7
Persistence of atoms in molecules: there is room beyond electron densities	7
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	7
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	7
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	7
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	7
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	7
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	7
Structural transformations and stability of benzo[a]pyrene under high pressure	7
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	6
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	6
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	6
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	6
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	6
Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide	6
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	6
Focus on Quantum Crystallography	6
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	6
Multi-crystal native-SAD phasing at 5 keV with a helium environment	6
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	6
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	6
Electrostatic landscapes in crystal engineering: a new perspective on synthons	6
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	6
Classification of perovskite structural types with dynamical octahedral tilting	6
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	6
Water: new aspect of hydrogen bonding in the solid state	6
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	6
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	6
Submission of structural biology data for review purposes	5
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	5
Small but mighty: the power of microcrystals in structural biology	5
Cryo-EM at ACA 2022	5
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	5
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	5
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	5
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	5
findMySequence : a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	5
MRC2020: improvements to Ximdisp and the MRC image-processing programs	5
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	5
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	5
Symmetry of antiferroelectric crystals crystallized in polar point groups	5
Facing the phase problem	5
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	5
Peptide bonds strike back	5
Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex	4
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	4
Solving molecular compounds from powder diffraction data: are results always reliable?	4
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	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
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	4
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	4
Highlighting radical sites through polarized neutron scattering from AFP-modulated polarized protons	4
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	4
`Mix-it-up': accessible time-resolved cryo-EM on the millisecond timescale	4
AlphaFold and the future of structural biology	4
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	4
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	4
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	4
A new era is emerging at scientific user facilities	4
Whither structural biologists?	4
Structure and function relationship of formate dehydrogenases: an overview of recent progress	4
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	4
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	4
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	4
Chaperone-mediated MHC-I peptide exchange in antigen presentation	4
Formation of ibrutinib solvates: so similar, yet so different	4
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	4
Predicting photoactivity in dithienylethene crystalline solids	4

Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	4
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	4
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	4
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	4
On interrogating electron microscopy images to discover proteins in the cell	4
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	4
Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	4
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	4
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	4
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	4
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal	4
Structure of ice VII with Hirshfeld atom refinement	4
Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid	4
Models of thermal motion in small-molecule crystallography	4