Enzyme Structure and Function

Structural basis for substrate specificity and MSMEG_0435-0436 binding by the mycobacterial long-chain acyl-CoA carboxylase complex

This paper determines the structure of the mycobacterial LCC complex using cryo-EM, revealing substrate specificity mechanisms and interactions with MSMEG_0435-0436.

Molecular structure and nickel binding capacity of Proteus mirabilis UreE

This study determines the structure of P. mirabilis UreE and shows it binds five nickel ions per dimer, with the C-terminus critical for full binding capacity.

Dynamic allostery drives acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2

This paper identifies how acetyl-CoA binding induces allostery in Mycobacterium tuberculosis ICL2, revealing a novel mechanism for enzyme activation and potential therapeutic targets.

Structures of Nucleotide-Bound Redondovirus Rep Protein Link Conformation and Function

This study presents the first structures of a Redondovirus Rep protein, revealing conformational changes linked to its helicase and endonuclease functions during viral DNA replication.

A Hidden Binding Pocket in the β- ketoacyl-ACP Synthase FabB

The paper identifies a hidden binding pocket in FabB that allows alternative acyl chain binding, contrasting with FabF's loss of long-chain binding upon mutation.

Structural, dynamic, and evolutionary determinants of substrate binding in the tetrameric 6-phosphogluconate dehydrogenase from Gluconobacter oxydans

This study identifies a substrate-induced quaternary-tightening mechanism in tetrameric 6PGDH from Gluconobacter oxydans, revealing how conserved C-terminal elements regulate substrate binding and catalysis.

Towards crystal structures of filament forming proteins

The paper discusses challenges in determining crystal structures of filament-forming proteins and proposes sequence engineering as a strategy to overcome self-association and polydispersity issues.

The structure of the full catalytic cycle of Vibrio cholerae NFeoB

This paper determines the X-ray crystal structures of V. cholerae NFeoB to elucidate its full catalytic cycle and functional features.

Structural basis for loss of covalent flavinylation in the H158Y mutant of pyranose oxidase

The paper determines the crystal structure of a PcPOx mutant and shows how a tyrosine substitution disrupts covalent flavinylation, reducing enzyme activity.

Decision-making in serial crystallography: a simple test to quickly determine whether sufficient data have been collected

The paper introduces a simple electron density-based test to assess data sufficiency in serial crystallography and integrates it into an autoprocessing pipeline.

Validated ligand geometries for macromolecular refinement restraints and molecular mechanics force fields

The paper provides a library of 37,000 minimized small molecule geometries for use in macromolecular refinement and molecular dynamics simulations.

Structural investigations of the glucan water dikinase 1 mechanism and flexibility

This study investigates the structure and mechanism of glucan water dikinase 1 using biochemical methods, AlphaFold2 modeling, and X-ray crystallography to understand its catalytic function and domain dynamics.

Structure and ligand specificity of Borrelia burgdorferi BmpA

The paper determines the crystal structure of BmpA from Borrelia burgdorferi and identifies its ligand specificity for nucleosides.

The schizophrenia associated protein DISC1 is a multivalent tetrameric hub of conserved ancient fold

This study presents the cryo-EM structure of DISC1, revealing its homotetrameric architecture and its ability to bind multiple partner proteins.

Minimized Sample Consumption for Time-Resolved Serial Crystallography Applied to the Redox Cycle of Human NQO1

This paper demonstrates a method to reduce sample consumption in time-resolved serial crystallography by using segmented droplet generation and mix-and-inject approaches for studying NQO1's redox cycle.

Structural basis for dimerization, catalytic regulation, and substrate selectivity in S9D proteases

This paper reports the first high-resolution cryo-EM structures of an S9D protease, revealing its dimerization mechanism, catalytic regulation, and substrate selectivity through hinge-loop gating and conserved glutamate pocket.

A user-friendly goniometer-compatible fixed-target platform formacromolecular crystallography at synchrotrons

The paper introduces a 3D-printed fixed-target platform for macromolecular crystallography that simplifies microcrystal handling and data collection at synchrotrons.

Structural investigation of an engineered feruloyl esterase with improved MHET degrading properties

The paper investigates the structural changes in an engineered feruloyl esterase that enhances its ability to degrade MHET, revealing hydrogen bonding and peptide bond isomerization.

Structural Insights into Single-Stranded DNA Recognition and Modified Substrate Tolerance in an Engineered Terminal Deoxynucleotidyl Transferase

This paper presents the crystal structure of an engineered TdT variant and shows how mutations alter substrate specificity to accommodate bulky DNA terminators.

Structural analysis of tilvestamab in complex with AXL

The paper presents a structural analysis of the AXL-tilvestamab complex using cryo-EM and SAXS, providing a low-resolution 3D model and insights for optimizing binding affinity.

Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography

This paper improves the detection of protein dynamics and drug fragment binding by combining a Bayesian framework with multivariate statistical theory for comparative crystallography.

Characterization of the Mitomycin C Resistance Protein McrA

This study characterizes McrA, a flavin-dependent enzyme from Streptomyces lavendulae, showing it oxidizes mitomycin C to prevent its toxic effects.

Structural basis for ATP regulation of human 5-lipoxygenase

This study presents a cryo-EM structure of human 5-lipoxygenase bound to ATP, revealing how ATP regulates enzyme activity through specific amino acid interactions and conformational changes.

SPITROBOT-2 advances time-resolved cryo-trapping crystallography to under 25 ms

SPITROBOT-2 improves cryo-trapping crystallography with a 23 ms delay, reducing sample preparation time to three minutes per sample.

Droplet on Demand Tape Drive and XES Prototypes for Time-Resolved Serial Crystallography at VMXi, Diamond Light Source

The paper demonstrates proof of concept for combined droplet on demand serial crystallography and XES experiments at a synchrotron beamline.

Xtricorder: A likelihood-enhanced self-rotation function and application to a machine-learning enhanced Matthews prediction of asymmetric unit copy number

Xtricorder analyzes crystallographic data for likelihood-based phasing, offering a likelihood-enhanced self-rotation function and graphical output to improve machine learning predictions of asymmetric unit content.

AI-HEAD: Auto-indexing for Helical assembles' diffraction and fast dynamic structure determination

AI-HEAD automatically and rapidly determines helical assembly structures by indexing diffraction data and calculating parameters with semi-automated sorting.

Structures of two LarA-like nickel-pincer nucleotide cofactor-utilizing enzymes with a single catalytic histidine residue

The paper investigates two LarA-like enzymes lacking a catalytic histidine residue, solving their structures and revealing a novel octameric assembly and active site residues involved in carbohydrate metabolism.

Cryo-EM structures of Mycobacterium tuberculosis pyruvate carboxylase reveal allosteric activation and domain dynamics during catalysis

The paper presents cryo-EM structures of Mycobacterium tuberculosis pyruvate carboxylase, revealing how acetyl-CoA stabilizes the enzyme and enables domain coordination during catalysis.

AXIS: A Lab-in-the-Loop Machine Learning approach for generalized detection of macromolecular crystals.

AXIS automates crystal detection in macromolecular crystallography using AI and Lab-In-The-Loop learning, achieving expert-level performance and enabling high-throughput applications.