A5025453851- Enzyme Structure and Function
- Protein Structure and Dynamics
- Metabolism and Genetic Disorders
- Photosynthetic Processes and Mechanisms
- Machine Learning in Materials Science
- Amino Acid Enzymes and Metabolism
- Nuclear Physics and Applications
- Biochemical and Molecular Research
- Mass Spectrometry Techniques and Applications
- Advanced Electron Microscopy Techniques and Applications
- X-ray Diffraction in Crystallography
- Atomic and Subatomic Physics Research
- Atomic and Molecular Physics
- Marine and coastal ecosystems
- ATP Synthase and ATPases Research
- Microbial Community Ecology and Physiology
- Radioactive element chemistry and processing
- Cancer Research and Treatments
- Iron oxide chemistry and applications
- Cancer, Hypoxia, and Metabolism
- Advanced X-ray Imaging Techniques
- Ubiquitin and proteasome pathways
- Computational Drug Discovery Methods
MRC Laboratory of Molecular Biology
2021-2024
King's College London
2021-2024
Medical Research Council
2024
University of Salerno
2021
The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with mission to develop, test, distribute and promote software for macromolecular crystallography. CCP suite multiplatform collection of programs brought together by familiar execution routines, set common libraries graphical interfaces. has experienced several considerable changes since its last reference article, involving new infrastructure, original This which intended as general literature citation...
Serial crystallography at conventional synchrotron light sources (SSX) offers the possibility to routinely collect data room temperature using micrometre-sized crystals of biological macromolecules. However, SSX collection is not yet as routine and currently takes significantly longer than standard rotation series cryo-crystallography. Thus, its use for high-throughput approaches, such fragment-based drug screening, where measure physiological temperatures would be a great benefit, impaired....
The marine cyanobacterium Prochlorococcus is a main contributor to global photosynthesis, whilst being limited by iron availability. Cyanobacterial genomes generally encode two different types of FutA iron-binding proteins: periplasmic FutA2 ABC transporter subunits bind Fe(III), while cytosolic FutA1 binds Fe(II). Owing their small size and economized genome ecotypes typically possess single futA gene. How the encoded protein might Fe oxidation states was previously unknown. Here, we use...
Covalent linkages between constituent blocks of macromolecules and ligands have been subject to inconsistent treatment during the model-building, refinement deposition process. This may stem from a number sources, including difficulties with initially detecting covalent linkage, identifying correct chemistry, obtaining an appropriate restraint dictionary ensuring its application. The analysis presented herein assesses extent problems involving in Protein Data Bank (PDB). Not only will this...
In this contribution, the current protocols for modelling covalent linkages within CCP 4 suite are considered. The mechanism used is reviewed: use of dictionaries describing changes to stereochemistry as a result linkage and application link-annotation records structural models ensure correct treatment individual instances linkages. Previously, descriptions were lacking in quality compared with those contemporary component dictionaries. Consequently, AceDRG has been adapted generation link...
Hydrogen (H) atoms are abundant in macromolecules and often play critical roles enzyme catalysis, ligand-recognition processes protein–protein interactions. However, their direct visualization by diffraction techniques is challenging. Macromolecular X-ray crystallography affords the localization of only most ordered H at (sub-)atomic resolution (around 1.2 Å or higher). many biochemical significance remain undetectable this method. In contrast, neutron methods enable atoms, typically form...
Classic galactosemia is an inborn error of metabolism associated with mutations that impair the activity and stability galactose-1-phosphate uridylyltransferase (GALT), catalyzing third step in galactose metabolism. To date, no treatments (including dietary deprivation) are able to prevent or alleviate long-term complications affecting galactosemic patients. Evidence arginine improve human enzyme expressed a prokaryotic model classic has induced researchers suppose this amino acid could act...
Hydrogen (H) atoms often play essential roles in enzymatic reactions as they are responsible for the reversible protonation of active site residues and organisation solvent network.More generally, H also necessary establishment Hbonds which, turn, stabilise interactions between macromolecules their ligands.Although represent a large fraction total atomic content direct visualisation is not straightforward.Even at (sub-)atomic resolution (<1.2 Å), X-ray macromolecular crystallography (MX),...
Abstract The marine cyanobacterium Prochlorococcus is a main contributor to global photosynthesis, whilst being limited by iron availability. Cyanobacterial genomes typically encode two different types of FutA binding proteins: periplasmic FutA2 ABC transporter subunits bind Fe(III), while cytosolic FutA1 binds Fe(II). Owing their small size and economized genome ecotypes possess single futA gene. How the encoded protein might Fe oxidation states was previously unknown. Here we use...
Abstract Hydrogen (H) atoms are abundant in macromolecules and often play critical roles enzyme catalysis, ligand recognition processes, protein-protein interactions. However, their direct visualisation by diffraction techniques is challenging. Macromolecular X-ray crystallography affords the localisation of most ordered H at (sub-)atomic resolution (around 1.2 Å or higher), that not attainable. Differently, neutron methods enable atoms, typically form deuterium (D) much more common values...
Hydrogen (H) atoms represent a large fraction of the total atomic content macromolecules.They often play critical roles in enzymatic reactions, as they are involved protonation active site residues, organization and orientation solvent network, establishment hydrogen bonds.However, direct visualisation H macromolecules is not straightforward.Since their contribution to scattering minimal owing low electron content, only small percentage can be located using X-ray macromolecular...