Acta Crystallographica Section D-Structural Biology

Article	Citations
EMhub: a web platform for data management and on-the-fly processing in scientific facilities	534
Using graphlet degree vectors to predict atomic displacement parameters in protein structures	242
Comparison of two crystal polymorphs of NowGFP reveals a new conformational state trapped by crystal packing	87
Structure of the Fab fragment of a humanized 5E5 antibody to a cancer-specific Tn-MUC1 epitope	64
Structural visualization of transient interactions between the cis-acting acyltransferase and acyl carrier protein of the salinomycin modular polyketide synthase	59
Structures of α-galactosaminidases from the CAZy GH114 family and homologs defining a new GH191 family of glycosidases	53
Data collection from crystals grown in microfluidic droplets	53
X-ray diffraction and in vivo studies reveal the quinary structure of Trypanosoma cruzi nucleoside diphosphate kinase 1: a novel helical oligomer structure	45
The crystal structure of CbpD clarifies substrate-specificity motifs in chitin-active lytic polysaccharide monooxygenases	44
Structural flexibility of Toscana virus nucleoprotein in the presence of a single-chain camelid antibody	40
A scalable strategy to solve structures of PDZ domains and their complexes	40
Structures of permuted halves of a modern ribose-binding protein	40
Structural characterization of the ACDC domain from ApiAP2 proteins, a potential molecular target against apicomplexan parasites	36
Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals	34
Updated restraint dictionaries for carbohydrates in the pyranose form	31
Crystal structure of DNA polymerase I from Thermus phage G20c	29
Identifying and avoiding radiation damage in macromolecular crystallography	28
On bias, variance, overfitting, gold standard and consensus in single-particle analysis by cryo-electron microscopy	28
A radical approach to radicals	27
A recurring packing contact in crystals of InlB pinpoints functional binding sites in the internalin domain and the B repeat	27
Training undergraduate research assistants with an outcome-oriented and skill-based mentoring strategy	26
The crystal structure of the N-terminal domain of the backbone pilin LrpA reveals a new closure-and-twist motion for assembling dynamic pili in Ligilactobacillus ruminis	24
Overall protein structure quality assessment using hydrogen-bonding parameters	23
An alternative conformation of the N-terminal loop of human dihydroorotate dehydrogenase drives binding to a potent antiproliferative agent	23
Raw diffraction data are our ground truth from which all subsequent workflows develop	22

Medical contrast agents as promising tools for biomacromolecular SAXS experiments	19
Analysis and validation of overall N-glycan conformation in Privateer	19
Statistical analyses of the oxidized P-clusters in MoFe proteins using the bond-valence method: towards their electron transfer in nitrogenases	18
3D structures of the Plasmodium vivax subtilisin-like drug target SUB1 reveal conformational changes to accommodate a substrate-derived α-ketoamide inhibitor	17
Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned	16
Crystal structure of coagulation factor XII N-terminal domains 1–5	16
Structural and functional analysis of the D-alanyl carrier protein ligase DltA from Staphylococcus aureus Mu50	16
Molecular basis of transcriptional repression of anti-CRISPR by anti-CRISPR-associated 2	15
A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands	15
Versatile microporous polymer-based supports for serial macromolecular crystallography	15
Structural studies of β-glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus	15
Crystal structures of the molecular class A β-lactamase TEM-171 and its complexes with tazobactam	15
Alexei Vagin (1944–2023)	15
On-grid and in-flow mixing for time-resolved cryo-EM	15
Deciphering the crystal structure of a novel nanobody against the NEIL1 DNA glycosylase	15
Michael James (1940–2023)	14
Secret of Life: Rosalind Franklin, James Watson, Francis Crick, and the discovery of DNA's Double Helix. By Howard Markel. W. W. Norton & Co., 2021. Hardback, pp. 608. ISBN 978-1324002239.	14
Preparation and characterization of inactivated tick-borne encephalitis virus samples for single-particle imaging at the European XFEL	14
The T2 structure of polycrystalline cubic human insulin	14
Notes of a protein crystallographer: the advantages of combining new integrated methods of structure solution with traditional data visuals	14
Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking	14
Biochemical and structural insights into an unusual, alkali-metal-independent S-adenosyl-L-homocysteine hydrolase from Synechocystis sp. PCC 6803	13
Pillar data-acquisition strategies for cryo-electron tomography of beam-sensitive biological samples	13
eSPC: an online data-analysis platform for molecular biophysics	13
Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket	13
Structural basis for SdgB- and SdgA-mediated glycosylation of staphylococcal adhesive proteins	13
Metalloprotein catalysis: structural and mechanistic insights into oxidoreductases from neutron protein crystallography	12
Thyroxine hormones visualized by the cryo-EM structure of bovine thyroglobulin	12
Submission of structural biology data for review purposes	12
Direct phasing algorithm for protein crystals with high solvent content using low-resolution diffraction data	12
Structural mechanism of Escherichia coli cyanase	12
Elucidating polymorphs of crystal structures by intensity-based hierarchical clustering analysis of multiple diffraction data sets	11
Crystal structure of the monocupin ring-cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase fromBradyrhizobiumsp.	11
Structural basis of the amidase ClbL central to the biosynthesis of the genotoxin colibactin	11
Raynals, an online tool for the analysis of dynamic light scattering	11
The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case-study report	11
Best practices for time-resolved serial synchrotron crystallography	11
Structural and functional characterization of a multi-domain GH92 α-1,2-mannosidase from Neobacillus novalis	11
The LH–DH module of bacterial replicative helicases is the common binding site for DciA and other helicase loaders	11
Atomic resolution studies of S1 nuclease complexes reveal details of RNA interaction with the enzyme despite multiple lattice-translocation defects	10
Cryo-EM reveals binding of linoleic acid to SARS-CoV-2 spike glycoprotein, suggesting an antiviral treatment strategy	10
Dependence of crystallographic atomic displacement parameters on temperature (25–150 K) for complexes of horse liver alcohol dehydrogenase	10
Comparative study of the effects of high hydrostatic pressure per se and high argon pressure on urate oxidase ligand stabilization	10
A new inactive conformation of SARS-CoV-2 main protease	10
Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase	10
Knowledge-based prediction of DNA hydration using hydrated dinucleotides as building blocks	10
Probabilistic single-particle cryo-EM ab initio 3D reconstruction in SIMPLE	10
Glycoside hydrolase subfamily GH5_57 features a highly redesigned catalytic interface to process complex hetero-β-mannans	9
Accelerating crystal structure determination with iterative AlphaFold prediction	9
Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum	9

Correcting systematic errors in diffraction data with modern scaling algorithms	9
Tomo Live: an on-the-fly reconstruction pipeline to judge data quality for cryo-electron tomography workflows	9
Structural basis for substrate recognition in the Phytolacca americana glycosyltransferase PaGT3	9
New system for archiving integrative structures	9
Buccaneer model building with neural network fragment selection	9
The High-Pressure Freezing Laboratory for Macromolecular Crystallography (HPMX), an ancillary tool for the macromolecular crystallography beamlines at the ESRF	9
Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography	9
Determination of intracellular protein–ligand binding affinity by competition binding in-cell NMR	9
Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding	9
VitroJet: new features and case studies	9
Restoration of the 3D structure of insect flight muscle from a rotationally averaged 2D X-ray diffraction pattern	9
Errors in structural biology are not the exception	8
XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures	8
Atomic model validation using the CCP-EM software suite	8
Polyelectrolyte coating of cryo-EM grids improves lateral distribution and prevents aggregation of macromolecules	8
Dynamics and Kinetics in Structural Biology: Unravelling Function Through Time-Resolved Structural Analysis. By Keith Moffat and Eaton E. Lattman. Wiley, New York, 2023, pp. 288. ISBN 978-1-119	8
Drosophila melanogaster frataxin: protein crystal and predicted solution structure with identification of the iron-binding regions	8
The impact of molecular variants, crystallization conditions and the space group on ligand–protein complexes: a case study on bacterial phosphotriesterase	8
Structural and biophysical studies of new L-asparaginase variants: lessons from random mutagenesis of the prototypic Escherichia coli Ntn-amidohydrolase	8
High-resolution structures of the bound effectors avadomide (CC-122) and iberdomide (CC-220) highlight advantages and limitations of the MsCI4 soaking system	8
Structural and biochemical characterization of the novel serpin Iripin-5 from Ixodes ricinus	8
Post-translational modifications in the Protein Data Bank	7
Structural and functional analysis of the C-terminal region of Streptococcus gordonii SspB	7
Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies	7
Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius	7
Global fitting of multiple data frames from SEC–SAXS to investigate the structure of next-generation nanodiscs	7
Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA	7
Mechanistic insight into O=O bond formation upon model-independent visualization of the coordination geometry and ligand composition of Mn4Ca cofactor in dark-adapted photosystem II structu	7
Structural features of chloroplast trigger factor determined at 2.6 Å resolution	7
Increasing the bulk of the 1TEL–target linker and retaining the 10×His tag in a 1TEL–CMG2-vWa construct improves crystal order and diffraction limits	7
The CCP4 suite: integrative software for macromolecular crystallography	7
The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case-study report. Corrigendum	7
AutoPX: a new software package to process X-ray diffraction data from biomacromolecular crystals	7
Protein–macrocycle polymorphism: crystal form IV of the Ralstonia solanacearum lectin–sulfonato-calix[8]arene complex	7
Structure and metal-binding properties of PA4063, a novel player in periplasmic zinc trafficking byPseudomonas aeruginosa	7
Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals	7
Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography	7
Structural analysis of wild-type and Val120Thr mutant Candida boidinii formate dehydrogenase by X-ray crystallography	7
Using deep-learning predictions of inter-residue distances for model validation	7
Towards the standardized presentation and publication of small-angle scattering data from biomolecules in solution	6
Structural snapshot of a glycoside hydrolase family 8 endo-β-1,4-glucanase capturing the state after cleavage of the scissile bond	6
Unravelling the regulation pathway of photosynthetic AB-GAPDH	6
CSSR: assignment of secondary structure to coarse-grained RNA tertiary structures	6
Legionella effector LegA15/AnkH contains an unrecognized cysteine protease-like domain and displays structural similarity to LegA3/AnkD, but differs in host cell localization	6
Investigation of how gate residues in the main channel affect the catalytic activity of Scytalidium thermophilum catalase	6
Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis	6
Crystal structure of the middle and C-terminal domains of Hsp90α labeled with a coumarin derivative reveals a potential allosteric binding site as a drug target	6
Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis	6
Conformational transition of the Ixodes ricinus salivary serpin Iripin-4	6
Structural analysis of the sulfatase AmAS from Akkermansia muciniphila	6
FLEXR: automated multi-conformer model building using electron-density map sampling	6
Substrate-induced dimerization of elaiophylin glycosyltransferase reveals a novel self-activating form of glycosyltransferase for symmetric glycosylation	6
xia2.multiplex: a multi-crystal data-analysis pipeline	5
Jan Drenth (1925–2025)	5
Scipion Flexibility Hub: an integrative framework for advanced analysis of conformational heterogeneity in cryoEM	5
MrParse: finding homologues in the PDB and the EBI AlphaFold database for molecular replacement and more	5
Racemic crystal structures of A-DNA duplexes	5
Two states of a light-sensitive membrane protein captured at room temperature using thin-film sample mounts	5
Intracellular drug binding affinities by NMR	5
Redeployment of automated MrBUMP search-model identification for map fitting in cryo-EM	5
Analysis of crystallographic phase retrieval using iterative projection algorithms	5
Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family	5
New restraints and validation approaches for nucleic acid structures in PDB-REDO	5
A user-friendly plug-and-play cyclic olefin copolymer-based microfluidic chip for room-temperature, fixed-target serial crystallography	5
Pivotal role of a conserved histidine in Escherichia coli ribonuclease HI as proposed by X-ray crystallography	5
Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain	5
Databases for intrinsically disordered proteins	5
Neutron crystallographic refinement with REFMAC5 from the CCP4 suite	5
SCOMAP-XD: atomistic deuterium contrast matching for small-angle neutron scattering in biology	5
Efficient high-resolution refinement in cryo-EM with stochastic gradient descent	5
Structural insight into DNA recognition by bacterial transcriptional regulators of the SorC/DeoR family	5
Neutralization of the anthrax toxin by antibody-mediated stapling of its membrane-penetrating loop	5
Kinetic and structural studies of the reaction of Escherichia coli dihydrodipicolinate synthase with (S)-2-bromopropionate	5
Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii	4
Structural and functional characterization of the novel endo-α(1,4)-fucoidanase Mef1 from the marine bacterium Muricauda eckloniae	4
Structural and functional characterization of a thermostable secretory phospholipase A2 from Sciscionella marina and its application in liposome biotransformation	4
The 1.3 Å resolution structure of the truncated group Ia type IV pilin from Pseudomonas aeruginosa strain P1	4
Module walking using an SH3-like cell-wall-binding domain leads to a new GH184 family of muramidases	4
Direct calculation of cryo-EM and crystallographic model maps for real-space refinement	4
30 years of Acta D	4

A rush to explore protein–ligand electrostatic interaction energy with Charger	4
Crystal structure of a novel homodimericD-allulose 3-epimerase from a Clostridia bacterium	4
Structural insight into an anti-BRIL Fab as a G-protein-coupled receptor crystallization chaperone	4
Crystal structure of a polyglycine hydrolase determined using a RoseTTAFold model	4
Helical filament structure of the DREP3 CIDE domain reveals a unified mechanism of CIDE-domain assembly	4
Structural and functional investigation of the human snRNP assembly factor AAR2 in complex with the RNase H-like domain of PRPF8	4
John D. Westbrook Jr (1957–2021)	4
High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms	4
The structure and molecular dynamics of prolyl oligopeptidase from Microbulbifer arenaceous provide insights into catalytic and regulatory mechanisms	4
From femtoseconds to minutes: time-resolved macromolecular crystallography at XFELs and synchrotrons	4
Verification: model-free phasing with enhanced predicted models in ARCIMBOLDO_SHREDDER	4
Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution	4
Monitoring reversion of hepatitis C virus-induced cellular alterations by direct-acting antivirals using cryo soft X-ray tomography and infrared microscopy	4
Monomodular Pseudomonas aeruginosa phage JG004 lysozyme (Pae87) contains a bacterial surface-active antimicrobial peptide-like region and a possible substrate-binding subdomain	4
Introduction to the virtual thematic issue on room-temperature biological crystallography	4
Photosystem II: light-dependent oscillation of ligand composition at its active site	4
HEIDI: an experiment-management platform enabling high-throughput fragment and compound screening	4
Improving macromolecular structure refinement with metal-coordination restraints	4
Novel starting points for fragment-based drug design against mycobacterial thioredoxin reductase identified using crystallographic fragment screening	4
Structural dynamics of IDR interactions in human SFPQ and implications for liquid–liquid phase separation	3
What shapes template-matching performance in cryogenic electron tomography in situ?	3
Application of sulfur SAD to small crystals with a large asymmetric unit and anomalous substructure	3
A case for glycerol as an acceptable additive for single-particle cryoEM samples	3
AlphaFold-guided molecular replacement for solving challenging crystal structures	3
Native SAD phasing at room temperature	3
Using cryo-EM to understand the assembly pathway of respiratory complex I	3
How do I get the most out of my protein sequence using bioinformatics tools?	3
Factors affecting macromolecule orientations in thin films formed in cryo-EM	3
EMinsight: a tool to capture cryoEM microscope configuration and experimental outcomes for analysis and deposition	3
The parallel-stranded d(CGA) duplex is a highly predictable structural motif with two conformationally distinct strands	3
Validation of electron-microscopy maps using solution small-angle X-ray scattering	3
Determining the oxidation state of elements by X-ray crystallography	3
A snapshot love story: what serial crystallography has done and will do for us	3
Useful experimental aspects of small-wedge synchrotron crystallography for accurate structure analysis of protein molecules	3
Rhizobium etli has two L-asparaginases with low sequence identity but similar structure and catalytic center	3
Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris	3
Protonation of histidine rings using quantum-mechanical methods	3
Likelihood-based docking of models into cryo-EM maps	3
Enhanced capabilities for multi-crystal data collection based on double mesh scans	3
Room-temperature serial synchrotron crystallography of Drosophila cryptochrome	3
Current trends in macromolecular model refinement and validation	3
Q-score as a reliability measure for protein, nucleic acid and small-molecule atomic coordinate models derived from 3DEM maps	3
Data- and diversity-driven development of a Shotgun crystallization screen using the Protein Data Bank	3
CCP4 Cloud for structure determination and project management in macromolecular crystallography	3
The crystal structure of mycothiol disulfide reductase (Mtr) provides mechanistic insight into the specific low-molecular-weight thiol reductase activity of Actinobacteria	3
Crystal structure and initial characterization of a novel archaeal-like Holliday junction-resolving enzyme from Thermus thermophilus phage Tth15-6	3
Crystal structure of glycerol kinase from Trypanosoma cruzi, a potential molecular target in Chagas disease	3
Correction of rhodopsin serial crystallography diffraction intensities for a lattice-translocation defect	3
Structure of a hydrophobic leucinostatin derivative determined by host lattice display	3
Crystallization, structural characterization and kinetic analysis of a GH26 β-mannanase from Klebsiella oxytoca KUB-CW2-3	3
The impact of folding modes and deuteration on the atomic resolution structure of hen egg-white lysozyme	3