Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I04 Contact
Beamline Phone Number:
+44 (0) 1235 778679
Principal Beamline Scientist:
Ralf Flaig
Tel: +44 (0) 1235 778412
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I04 Microfocus MX
Status: Operational
Beamsize: 10 µm x 5 µm - 110 µm x 100 µm
Detector: Eiger2 XE 16M
Wavelength: 0.69 - 2.07 Å
Detector: Eiger2 XE 16M
Wavelength: 0.69 - 2.07 Å
These publications are based on data gathered on beamline I04. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
168 items found for 2020 [total: 2283]
Dissecting the mechanism of (R)-3-hydroxybutyrate dehydrogenase by kinetic isotope effects, protein crystallography, and computational chemistry Acs Catalysis, Dec 2020 DOI: 10.1021/acscatal.0c04736
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural basis for targeting the folded P-loop conformation of c-MET Acs Medicinal Chemistry Letters, Dec 2020 DOI: 10.1021/acsmedchemlett.0c00392
The bicyclic form of galacto-noeurostegine is a potent inhibitor of β-galactocerebrosidase Acs Medicinal Chemistry Letters, Dec 2020 DOI: 10.1021/acsmedchemlett.0c00377
Journal Paper I04-Macromolecular Crystallography
Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose:glycoprotein glucosyltransferase Structure, Dec 2020 DOI: 10.1016/j.str.2020.11.017
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2 Scientific Reports, 10 Dec 2020 DOI: 10.1038/s41598-020-76307-8
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Discovery of ant3310, a novel broad-spectrum serine β-lactamase inhibitor of the diazabicyclooctane class, which strongly potentiates meropenem activity against carbapenem-resistant enterobacterales and Acinetobacter baumannii Journal Of Medicinal Chemistry, Dec 2020 DOI: 10.1021/acs.jmedchem.0c01535
Journal Paper I04-Macromolecular Crystallography
Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes Elife, 9 Dec 2020 DOI: 10.7554/eLife.62601
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure and characterization of phosphoglucomutase 5 from Atlantic and Baltic herring - an inactive enzyme with intact substrate binding Biomolecules, 10 Dec 2020 DOI: 10.3390/biom10121631
Structural and binding characterization of the LacdiNAc-specific adhesin (LabA; HopD) exodomain from Helicobacter pylori Current Research In Structural Biology, 3 Dec 2020 DOI: 10.1016/j.crstbi.2020.12.004
Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases Journal Of Biological Chemistry, Nov 2020 DOI: 10.1074/jbc.RA120.015735
The 14‐3‐3/SLP76 protein–protein interaction in T‐cell receptor signalling: a structural and biophysical characterization Febs Letters, 10 Nov 2020 DOI: 10.1002/1873-3468.13993
Crystal structure and inhibitor identifications reveal targeting opportunity for the atypical MAPK kinase ERK3 International Journal Of Molecular Sciences, 21 Nov 2020 DOI: 10.3390/ijms21217953
Structure of human endo-α-1,2-mannosidase (MANEA), an antiviral host-glycosylation target Proceedings Of The National Academy Of Sciences, 263 Nov 2020 DOI: 10.1073/pnas.2013620117
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance Journal Of Biological Chemistry, Nov 2020 DOI: 10.1074/jbc.RA120.016461
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural basis for inhibition of an archaeal CRISPR–Cas type I-D large subunit by an anti-CRISPR protein Nature Communications, 11 Nov 2020 DOI: 10.1038/s41467-020-19847-x
Expanding the toolbox of (R)‐selective amine transaminases by identification and characterization of new members Chembiochem, Nov 2020 DOI: 10.1002/cbic.202000692
Structural basis of CYRI-B direct competition with Scar/WAVE complex for Rac1 Structure, Nov 2020 DOI: 10.1016/j.str.2020.11.003
Structure and kinetics of indole-3-glycerol phosphate synthase from Pseudomonas aeruginosa - decarboxylation is not essential for indole formation Journal Of Biological Chemistry, 295(47) Nov 2020 DOI: 10.1074/jbc.RA120.014936
Structure of a GH51 α- L -arabinofuranosidase from Meripilus giganteus : conserved substrate recognition from bacteria to fungi Acta Crystallographica Section D Structural Biology, 76 Nov 2020 DOI: 10.1107/S205979832001253X
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I23-Long wavelength MX open access
Allomorphy as a mechanism of post-translational control of enzyme activity Nature Communications, 11 Nov 2020 DOI: 10.1038/s41467-020-19215-9
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The convergence of the hedgehog/intein fold in different protein splicing mechanisms International Journal Of Molecular Sciences, 21 Nov 2020 DOI: 10.3390/ijms21218367
Targeting OGG1 arrests cancer cell proliferation by inducing replication stress Nucleic Acids Research, 434 Nov 2020 DOI: 10.1093/nar/gkaa1048
Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition and inter-subunit electron transfer Journal Of Biological Chemistry, Nov 2020 DOI: 10.1074/jbc.RA120.016019
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Fragment-based discovery of novel non-hydroxamate LpxC inhibitors with antibacterial activity Journal Of Medicinal Chemistry, Nov 2020 DOI: 10.1021/acs.jmedchem.0c01215
The active site of magnesium chelatase Nature Plants, 104 Nov 2020 DOI: 10.1038/s41477-020-00806-9
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Release of soybean isoflavones by using a β‐glucosidase from Alicyclobacillus herbarius Chembiochem, 47 Nov 2020 DOI: 10.1002/cbic.202000688
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-18709-w
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Cryo-EM structure of the deltaretroviral intasome in complex with the PP2A regulatory subunit B56γ Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-18874-y
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Angiotensin‐converting enzyme open for business: structural insights into the sub‐domain dynamics The Febs Journal, Oct 2020 DOI: 10.1111/febs.15601
Structure-function studies of key amyloid-degrading enzymes Oct 2020
Thesis B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography
A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding Biochemical Journal, Oct 2020 DOI: 10.1042/BCJ20200735
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
MMP activation associated Aminopeptidase N reveals a bivalent 14-3-3 binding motif Journal Of Biological Chemistry, Oct 2020 DOI: 10.1074/jbc.RA120.014708
Cannabidiol interactions with voltage-gated sodium channels Elife, 9 Oct 2020 DOI: 10.7554/eLife.58593
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Exploring the chemical space of benzothiazole-based DNA gyrase B inhibitors Acs Medicinal Chemistry Letters, Oct 2020 DOI: 10.1021/acsmedchemlett.0c00416
Proposed allosteric inhibitors bind to the ATP site of CK2α Journal Of Medicinal Chemistry, Oct 2020 DOI: 10.1021/acs.jmedchem.0c01173
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
A ‘split-gene’ transketolase from the hyper-thermophilic bacterium Carboxydothermus hydrogenoformans: Structure and biochemical characterization Frontiers In Microbiology, 11 Oct 2020 DOI: 10.3389/fmicb.2020.592353
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Hybrid assemblies of a symmetric designer protein and polyoxometalates with matching symmetry Chemical Communications, 56 Oct 2020 DOI: 10.1039/D0CC05071G
Journal Paper I04-Macromolecular Crystallography
Structural insights into heparanase activity using a fluorogenic heparan sulfate disaccharide Chemical Communications, 3 Oct 2020 DOI: 10.1039/D0CC05932C
Journal Paper I04-Macromolecular Crystallography
MX at Diamond aids drug development for motor neurone disease Oct 2020
Science Highlight I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Catalytic domain plasticity of MKK7 reveals structural mechanisms of allosteric activation and diverse targeting opportunities Cell Chemical Biology, 27 Oct 2020 DOI: 10.1016/j.chembiol.2020.07.014
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography
Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme Elife, 9 Sept 2020 DOI: 10.7554/eLife.61509
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A lysozyme with altered substrate specificity facilitates prey cell exit by the periplasmic predator Bdellovibrio bacteriovorus Nature Communications, 11 Sept 2020 DOI: 10.1038/s41467-020-18139-8
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis Ebiomedicine, 59 Sept 2020 DOI: 10.1016/j.ebiom.2020.102980
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Molecular recognition at septin interfaces: the switches hold the key Journal Of Molecular Biology, Sept 2020 DOI: 10.1016/j.jmb.2020.09.001
Orally bioavailable small-molecule CD73 inhibitor (OP-5244) reverses immunosuppression through blockade of adenosine production Journal Of Medicinal Chemistry, Sept 2020 DOI: 10.1021/acs.jmedchem.0c01086
Journal Paper I04-Macromolecular Crystallography
Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors European Journal Of Medicinal Chemistry, 201 Sept 2020 DOI: 10.1016/j.ejmech.2020.112443
Journal Paper I04-Macromolecular Crystallography
Molecular basis for the recognition of steroidogenic acute regulatory protein by the 14‐3‐3 protein family The Febs Journal, 287 Sept 2020 DOI: 10.1111/febs.15474
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structural and biochemical characterization of botulinum neurotoxin subtype B2 binding to its receptors Toxins, 12 Sept 2020 DOI: 10.3390/toxins12090603
Structural insights into ADP-ribosylation of ubiquitin by Deltex family E3 ubiquitin ligases Science Advances, 6 Sept 2020 DOI: 10.1126/sciadv.abc0418
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structure of the human cation-independent mannose 6-phosphate/IGF2 receptor domains 7–11 uncovers the mannose 6-phosphate binding site of domain 9 Structure, Sept 2020 DOI: 10.1016/j.str.2020.08.002
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Crystal structure of Leishmania mexicana cysteine protease B in complex with a highly potent azadipeptide nitrile inhibitor Bioorganic & Medicinal Chemistry, Sept 2020 DOI: 10.1016/j.bmc.2020.115743
Mechanistic insights into the chaperoning of human lysosomal-galactosidase activity: highly functionalized aminocyclopentanes and C-5a-substituted derivatives of 4-epi-isofagomine Molecules, 25 Sept 2020 DOI: 10.3390/molecules25174025
MreB5 is a determinant of rod-to-helical transition in the cell-wall-less bacterium spiroplasma Current Biology, Sept 2020 DOI: 10.1016/j.cub.2020.08.093
Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide β-methyl branch incorporation Scientific Reports, 10 Sept 2020 DOI: 10.1038/s41598-020-71850-w
Structures of Arabidopsis thaliana oxygen-sensing plant cysteine oxidases 4 and 5 enable targeted manipulation of their activity Proceedings Of The National Academy Of Sciences, 117 Sept 2020 DOI: 10.1073/pnas.2000206117
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
ANT2681: SAR studies leading to the identification of a metallo-β-lactamase inhibitor with potential for clinical use in combination with meropenem for the treatment of infections caused by NDM-producing Enterobacteriaceae Acs Infectious Diseases, Aug 2020 DOI: 10.1021/acsinfecdis.0c00207
Journal Paper I04-Macromolecular Crystallography
High-throughput in situ experimental phasing Acta Crystallographica Section D Structural Biology, 76 Aug 2020 DOI: 10.1107/S2059798320009109
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Molecular basis for DNA repair synthesis on short gaps by mycobacterial Primase-Polymerase C Nature Communications, 11 Aug 2020 DOI: 10.1038/s41467-020-18012-8
DELTEX2 C-terminal domain recognizes and recruits ADP-ribosylated proteins for ubiquitination Science Advances, 6 Aug 2020 DOI: 10.1126/sciadv.abc0629
Characterisation of the classical and lectin pathways of complement activation and the roles of complement inhibitors LAIR-2 and BBK32 Aug 2020
Thesis I04-Macromolecular Crystallography
Structural annotation of the conserved carbohydrate esterase vb_24B_21 from Shiga toxin-encoding bacteriophage Φ24B Journal Of Structural Biology, Aug 2020 DOI: 10.1016/j.jsb.2020.107596
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR European Journal Of Medicinal Chemistry, Aug 2020 DOI: 10.1016/j.ejmech.2020.112778
Flowering poration—a synergistic multi-mode antibacterial mechanism by a bacteriocin fold Iscience, 23 Aug 2020 DOI: 10.1016/j.isci.2020.101423
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Addressing the molecular mechanism of longitudinal lamin assembly using chimeric fusions Cells, 9 Jul 2020 DOI: 10.3390/cells9071633
Molecular characterization of a novel lytic enzyme lysc from Clostridium intestinale URNW and its antibacterial activity mediated by positively charged N-terminal extension International Journal Of Molecular Sciences, 21 Jul 2020 DOI: 10.3390/ijms21144894
Non-native fold of the putative VPS39 zinc finger domain Wellcome Open Research, 5 Jul 2020 DOI: 10.12688/wellcomeopenres.16078.2
Screening of a custom-designed acid fragment library identifies 1-phenylpyrroles and 1-phenylpyrrolidines as inhibitors of Notum carboxylesterase activity Journal Of Medicinal Chemistry, Jul 2020 DOI: 10.1021/acs.jmedchem.0c00660
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Substrate engagement and catalytic mechanisms of N-acetylglucosaminyltransferase V Acs Catalysis, Jul 2020 DOI: 10.1021/acscatal.0c02222
Design and development of a macrocyclic series targeting phosphoinositide 3-kinase δ Acs Medicinal Chemistry Letters, 11 Jul 2020 DOI: 10.1021/acsmedchemlett.0c00061
Journal Paper I04-Macromolecular Crystallography
Uncovering a novel molecular mechanism for scavenging sialic acids in bacteria Journal Of Biological Chemistry, Jul 2020 DOI: 10.1074/jbc.RA120.014454
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A nucleotidyltransferase toxin inhibits growth of Mycobacterium tuberculosis through inactivation of tRNA acceptor stems Science Advances, 6 Jul 2020 DOI: 10.1126/sciadv.abb6651
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
CD4+ T cells recognize conserved influenza a epitopes through shared patterns of V-gene usage and complementary biochemical features Cell Reports, 32 Jul 2020 DOI: 10.1016/j.celrep.2020.107885
Structural characterisation of human immunoglobulin G Fc fragment and its interaction with heparin Jul 2020
Thesis I04-Macromolecular Crystallography
The molecular basis of thioalcohol production in human body odour Scientific Reports, 10 Jul 2020 DOI: 10.1038/s41598-020-68860-z
Structural basis of a novel repressor SghR controlling Agrobacterium infection by cross-talking to plants Journal Of Biological Chemistry, Jul 2020 DOI: 10.1074/jbc.RA120.012908
FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma Future Drug Discovery, 2 Jul 2020 DOI: 10.4155/fdd-2020-0004
Diversification of DNA-binding specificity by permissive and specificity-switching mutations in the ParB/Noc protein family Cell Reports, 32 Jul 2020 DOI: 10.1016/j.celrep.2020.107928
Manno-epi-cyclophellitols enable activity-based protein profiling of human α-mannosidases and discovery of new golgi mannosidase II inhibitors Journal Of The American Chemical Society, Jul 2020 DOI: 10.1021/jacs.0c03880
Glypicans shield the Wnt lipid moiety to enable signalling at a distance Nature, 423 Jul 2020 DOI: 10.1038/s41586-020-2498-z
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
X-ray induced photoreduction of heme metal centers rapidly induces active site perturbations in a protein-independent manner Journal Of Biological Chemistry, Jul 2020 DOI: 10.1074/jbc.RA120.014087
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Enzymatic C–H activation of aromatic compounds through CO2 fixation Nature Chemical Biology, 531 Jul 2020 DOI: 10.1038/s41589-020-0603-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structure, dynamics and cellular insight into novel substrates of the Legionella pneumophila type II secretion system Frontiers In Molecular Biosciences, 7 June 2020 DOI: 10.3389/fmolb.2020.00112
Substrate plasticity of a fungal peptide α-N-methyltransferase Acs Chemical Biology, June 2020 DOI: 10.1021/acschembio.0c00237
Mining the PDB for tractable cases where X-ray crystallography combined with fragment screens can be used to systematically design protein-protein inhibitors. Two test cases illustrated by IL1β-IL1R and p38α-TAB1 complexes Journal Of Medicinal Chemistry, June 2020 DOI: 10.1021/acs.jmedchem.0c00403
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-16983-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Preclinical lead optimization of a 1,2,4-triazole based tankyrase inhibitor Journal Of Medicinal Chemistry, June 2020 DOI: 10.1021/acs.jmedchem.0c00208
Identification and characterization of diverse OTU deubiquitinases in bacteria The Embo Journal, 81 June 2020 DOI: 10.15252/embj.2020105127
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Repulsive guidance molecules lock growth differentiation factor 5 in an inhibitory complex Proceedings Of The National Academy Of Sciences, 22 June 2020 DOI: 10.1073/pnas.2000561117
The receptor PTPRU is a redox sensitive pseudophosphatase Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-17076-w
Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification Nucleic Acids Research, 6 June 2020 DOI: 10.1093/nar/gkaa539
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Hemagglutinin structure and activities Cold Spring Harbor Perspectives In Medicine, June 2020 DOI: 10.1101/cshperspect.a038638
Journal Paper I04-Macromolecular Crystallography
Structural basis of the dominant inheritance of hypermethioninemia associated with the Arg264His mutation in the MAT1A gene Acta Crystallographica Section D Structural Biology, 76 June 2020 DOI: 10.1107/S2059798320006002
Human aminolevulinate synthase structure reveals a eukaryotic-specific autoinhibitory loop regulating substrate binding and product release Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-16586-x
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
An evolutionary path to altered cofactor specificity in a metalloenzyme Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-16478-0
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Crystal structure and ligand-induced folding of the SAM/SAH riboswitch Nucleic Acids Research, 78 June 2020 DOI: 10.1093/nar/gkaa493
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A baculoviral system for the production of human β-glucocerebrosidase enables atomic resolution analysis Acta Crystallographica Section D Structural Biology, 76 June 2020 DOI: 10.1107/S205979832000501X
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Novel thienopyrimidine inhibitors of Leishmania N -myristoyltransferase with on-target activity in intracellular amastigotes Journal Of Medicinal Chemistry, June 2020 DOI: 10.1021/acs.jmedchem.0c00570
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The dual PDZ domain from Postsynaptic density protein 95 forms a scaffold with peptide ligand Biophysical Journal, June 2020 DOI: 10.1016/j.bpj.2020.06.018
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis Peerj, 8 June 2020 DOI: 10.7717/peerj.9408
Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12 Open Biology, 10 June 2020 DOI: 10.1098/rsob.200041
Journal Paper I02-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural analysis of the PATZ1 BTB domain homodimer Acta Crystallographica Section D Structural Biology, 76 June 2020 DOI: 10.1107/S2059798320005355
Two novel fish paralogs provide insights into the Rid family of imine deaminases active in pre-empting enamine/imine metabolic damage Scientific Reports, 10 June 2020 DOI: 10.1038/s41598-020-66663-w
Computational and structure-guided design of phosphoinositide substrate specificity into the tyrosine specific LMW-PTP enzyme Plos One, 15 June 2020 DOI: 10.1371/journal.pone.0235133
Tetramerisation of the CRISPR ring nuclease Crn3/Csx3 facilitates cyclic oligoadenylate cleavage Elife, 9 June 2020 DOI: 10.7554/eLife.57627
Structure and functional analysis of the Legionella pneumophila chitinase ChiA reveals a novel mechanism of metal-dependent mucin degradation Plos Pathogens, 16 May 2020 DOI: 10.1371/journal.ppat.1008342
Journal Paper B21-High Throughput SAXS I02-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Insights into herpesvirus assembly from the structure of the pUL7:pUL51 complex Elife, 9 May 2020 DOI: 10.7554/eLife.53789
Scanning electron microscopy as a method for sample visualization in protein X-ray crystallography Iucrj, 7 May 2020 DOI: 10.1107/S2052252520003875
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Aspartate/asparagine-β-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors Scientific Reports, 10 May 2020 DOI: 10.1038/s41598-020-65123-9
Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis Nature Microbiology, 25 May 2020 DOI: 10.1038/s41564-020-0716-y
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Alkynyl benzoxazines and dihydroquinazolines as cysteine targeting covalent warheads and their application in identification of selective irreversible kinase inhibitors Journal Of The American Chemical Society, May 2020 DOI: 10.1021/jacs.9b13391
2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase Rsc Medicinal Chemistry, 49 May 2020 DOI: 10.1039/D0MD00074D
Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes Iucrj, 7 May 2020 DOI: 10.1107/S2052252520005230
Brain delivery of therapeutic proteins using an Fc fragment blood-brain barrier transport vehicle in mice and monkeys Science Translational Medicine, 12 May 2020 DOI: 10.1126/scitranslmed.aay1359
Identification and optimization of EphA2-selective bicycles for the delivery of cytotoxic payloads Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.9b02129
Journal Paper I04-Macromolecular Crystallography
Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine Biochemical Journal, 477 Apr 2020 DOI: 10.1042/BCJ20200128
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural recognition of spectinomycin by resistance enzyme ANT(9) from Enterococcus faecalis Antimicrobial Agents And Chemotherapy, Apr 2020 DOI: 10.1128/AAC.00371-20
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structural plasticity of a designer protein sheds light on β ‐propeller protein evolution The Febs Journal, Apr 2020 DOI: 10.1111/febs.15347
Journal Paper I04-Macromolecular Crystallography
Structural basis for DNA damage-induced phosphoregulation of MDM2 RING domain Nature Communications, 11 Apr 2020 DOI: 10.1038/s41467-020-15783-y
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structure of the Mycobacterium smegmatis α-maltose-1-phosphate synthase GlgM Acta Crystallographica Section F Structural Biology Communications, 76 Apr 2020 DOI: 10.1107/S2053230X20004343
The crystal structure of a biological insulated transmembrane molecular wire Cell, Apr 2020 DOI: 10.1016/j.cell.2020.03.032
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I23-Long wavelength MX open access
Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp 2 -iminosugar fragment Chemical Science, 11 Apr 2020 DOI: 10.1039/C9SC06334J
Biocatalytic synthesis of moclobemide using the amide bond synthetase McbA coupled with an ATP recycling system Acs Catalysis, 10 Apr 2020 DOI: 10.1021/acscatal.0c00929
Optimisation of potent ATAD2 and CECR2 bromodomain inhibitors with an atypical binding mode Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.0c00021
Journal Paper I04-Macromolecular Crystallography
Revisiting high-resolution crystal structure of Phormidium rubidum phycocyanin Photosynthesis Research, 1556 Apr 2020 DOI: 10.1007/s11120-020-00746-7
An epoxide intermediate in glycosidase catalysis Acs Central Science, Apr 2020 DOI: 10.1021/acscentsci.0c00111
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Molecular basis for omapatrilat and sampatrilat binding to neprilysin – implications for dual inhibitor design with angiotensin converting enzyme Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.0c00441
Fucosidases from the human gut symbiont Ruminococcus gnavus Cellular And Molecular Life Sciences, 474 Apr 2020 DOI: 10.1007/s00018-020-03514-x
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Exploring unconventional approaches to Molecular Replacement in X-ray crystallography with SIMBAD Apr 2020 DOI: 10.17638/03072448
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The kalimantacin polyketide antibiotics inhibit fatty acid biosynthesis in Staphylococcus aureus by targeting the enoyl-acyl carrier protein binding site of FabI Angewandte Chemie International Edition, Mar 2020 DOI: 10.1002/anie.201915407
The predictive power of data-processing statistics Iucrj, 7 Mar 2020 DOI: 10.1107/S2052252520000895
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Robust de novo-designed homotetrameric coiled coils Biochemistry, Mar 2020 DOI: 10.1021/acs.biochem.0c00082
Lead optimization of phthalazinone phosphodiesterase inhibitors as novel antitrypanosomal compounds Journal Of Medicinal Chemistry, Mar 2020 DOI: 10.1021/acs.jmedchem.9b00985
Identification of phosphate-containing compounds as new inhibitors of 14-3-3/c-Abl protein-protein interaction Acs Chemical Biology, Mar 2020 DOI: 10.1021/acschembio.0c00039
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MutT homologue 1 (MTH1) removes N6-methyl-dATP from the dNTP pool Journal Of Biological Chemistry, Mar 2020 DOI: 10.1074/jbc.RA120.012636
Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy Communications Biology, 3 Mar 2020 DOI: 10.1038/s42003-020-0826-3
Exploring the SAR of the β-ketoacyl-ACP synthase inhibitor GSK3011724a and optimization around a genotoxic metabolite Acs Infectious Diseases, Mar 2020 DOI: 10.1021/acsinfecdis.9b00493
Journal Paper I04-Macromolecular Crystallography
Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization Acta Crystallographica Section F Structural Biology Communications, 76 Mar 2020 DOI: 10.1107/S2053230X20001466
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Insights into the stability and substrate specificity of the E. coli aerobic β-oxidation trifunctional enzyme complex Journal Of Structural Biology, Mar 2020 DOI: 10.1016/j.jsb.2020.107494
Journal Paper I04-Macromolecular Crystallography
Characterization of a membrane binding loop leads to engineering botulinum neurotoxin B with improved therapeutic efficacy Plos Biology, 18 Mar 2020 DOI: 10.1371/journal.pbio.3000618
Structural studies on 10‐hydroxygeraniol dehydrogenase; a novel linear substrate specific dehydrogenase from Catharanthus roseus Proteins: Structure, Function, And Bioinformatics, Mar 2020 DOI: 10.1002/prot.25891
Journal Paper I04-Macromolecular Crystallography
Epigenetic signalling mechanisms in heterochromatin Mar 2020 DOI: 10.13097/archive-ouverte/unige:131620
Thesis I04-Macromolecular Crystallography
Engineering antibodies to treat cystic fibrosis Mar 2020
Science Highlight I02-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
An unexpected co-crystal structure of the calpain PEF(S) domain with Hfq reveals a potential chaperone function of Hfq Acta Crystallographica Section F Structural Biology Communications, 76 Feb 2020 DOI: 10.1107/S2053230X20001181
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Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility Chemical Science, 11 Feb 2020 DOI: 10.1039/C9SC04705K
Discovery of a fungal copper radical oxidase with high catalytic efficiency towards 5-hydroxymethylfurfural and benzyl alcohols for bioprocessing Acs Catalysis, Feb 2020 DOI: 10.1021/acscatal.9b04727
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Structure-based design and pharmacokinetic optimization of covalent allosteric inhibitors of the mutant GTPase KRAS G12C Journal Of Medicinal Chemistry, Feb 2020 DOI: 10.1021/acs.jmedchem.9b01720
HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation Nature, Feb 2020 DOI: 10.1038/s41586-020-2013-6
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VNRX-5133 (Taniborbactam), a broad-spectrum inhibitor of serine- and metallo-β-lactamases, restores activity of cefepime in Enterobacterales and Pseudomonas aeruginosa Antimicrobial Agents And Chemotherapy, 64 Feb 2020 DOI: 10.1128/AAC.01963-19
2′-Alkynyl spin-labelling is a minimally perturbing tool for DNA structural analysis Nucleic Acids Research, 102 Feb 2020 DOI: 10.1093/nar/gkaa086
Iron biomineral growth from the initial nucleation seed in L‐ferritin Chemistry – A European Journal, Feb 2020 DOI: 10.1002/chem.202000064
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Rational design of mechanism-based inhibitors and activity-based probes for the identification of retaining α-l-arabinofuranosidases Journal Of The American Chemical Society, Feb 2020 DOI: 10.1021/jacs.9b11351
Discovery and optimisation of wt-RET/KDR-selective inhibitors of RET V804M kinase Acs Medicinal Chemistry Letters, Feb 2020 DOI: 10.1021/acsmedchemlett.9b00615
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Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases Nature Communications, 11 Feb 2020 DOI: 10.1038/s41467-020-14540-5
Structures of SALSA/DMBT1 SRCR domains reveal the conserved ligand-binding mechanism of the ancient SRCR fold Life Science Alliance, 3 Feb 2020 DOI: 10.26508/lsa.201900502
FMN-dependent oligomerization of putative lactate oxidase from Pediococcus acidilactici Plos One, 15 Feb 2020 DOI: 10.1371/journal.pone.0223870
Functionalized double strain-promoted stapled peptides for inhibiting the p53-MDM2 interaction Acs Omega, Jan 2020 DOI: 10.1021/acsomega.9b03459
The structural bases for agonist diversity in an Arabidopsis thaliana glutamate receptor-like channel Proceedings Of The National Academy Of Sciences, 117 Jan 2020 DOI: 10.1073/pnas.1905142117
Journal Paper I04-Macromolecular Crystallography
Structure and steroid isomerase activity of Drosophila glutathione transferase E14 essential for ecdysteroid biosynthesis Febs Letters, Jan 2020 DOI: 10.1002/1873-3468.13718
FAMIN is a multifunctional purine enzyme enabling the purine nucleotide cycle Cell, 180 Jan 2020 DOI: 10.1016/j.cell.2019.12.017
Routes of iron entry into, and exit from, the catalytic ferroxidase sites of the prokaryotic ferritin Syn Ftn Dalton Transactions, 78 Jan 2020 DOI: 10.1039/C9DT03570B
Functional and structural analysis of trehalose-6-phosphate phosphatase from Burkholderia pseudomallei: Insights into the catalytic mechanism Biochemical And Biophysical Research Communications, Jan 2020 DOI: 10.1016/j.bbrc.2019.12.088
Journal Paper I04-Macromolecular Crystallography
Dynamic structural changes accompany the production of dihydroxypropanesulfonate by sulfolactaldehyde reductase Acs Catalysis, Jan 2020 DOI: 10.1021/acscatal.9b04427
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Rewiring the ‘push-pull’ catalytic machinery of a heme enzyme using an expanded genetic code Acs Catalysis, Jan 2020 DOI: 10.1021/acscatal.9b05129
Chain alignment of collagen I deciphered using computationally designed heterotrimers Nature Chemical Biology, 27 Jan 2020 DOI: 10.1038/s41589-019-0435-y
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Crystal structure of botulinum neurotoxin subtype A3 cell binding domain in complex with GD1a co‐receptor ganglioside Febs Open Bio, Jan 2020 DOI: 10.1002/2211-5463.12790
The biosynthetic pathway of the benzoxazole in nataxazole proceeds via an unstable ester and has synthetic utility Angewandte Chemie International Edition, Jan 2020 DOI: 10.1002/anie.201915685
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action Mabs, 12 Jan 2020 DOI: 10.1080/19420862.2020.1801230
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif Biochemical Journal, 477 Jan 2020 DOI: 10.1042/BCJ20190196
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- [Science Highlight] Diamond Light Source, "Engineering antibodies to treat cystic fibrosis" (2020)
- Joel Cresser-Brown, Pierre Rizkallah, Yi Jin, Christian Roth, David J. Miller, Rudolf K. Allemann, "An unexpected co-crystal structure of the calpain PEF(S) domain with Hfq reveals a potential chaperone function of Hfq", Acta Crystallographica Section F Structural Biology Communications, 76, 81 - 85 (2020), DOI: 10.1107/S2053230X20001181
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