Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I04-1 Contact
Beamline Phone Number:
+44 (0) 1235 778979
Principal Beamline Scientist:
Frank von Delft
Tel: +44 (0) 1235 778997
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I04-1 Fixed wavelength MX
Status: Operational
Beamsize: 60 x 50
Detector: Eiger2 XE 9M
Wavelength: 0.92Å (fixed)
Energy: 13.445 keV
Detector: Eiger2 XE 9M
Wavelength: 0.92Å (fixed)
Energy: 13.445 keV
These publications are based on data gathered on beamline I04-1. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
114 items found for 2020 [total: 1244]
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
How to separate kinase inhibition from undesired monoamine oxidase a inhibition—the development of the DYRK1A inhibitor AnnH75 from the alkaloid harmine Molecules, 25 Dec 2020 DOI: 10.3390/molecules25245962
Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism European Journal Of Medicinal Chemistry, 207 Dec 2020 DOI: 10.1016/j.ejmech.2020.112797
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Discovery and early clinical development of isobutyl 1-[8-methoxy-5-(1-oxo-3H-isobenzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a novel “dual-soft” PDE4 inhibitor for topical treatment of atopic dermatitis Journal Of Medicinal Chemistry, 63 Dec 2020 DOI: 10.1021/acs.jmedchem.0c00797
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Development of a robust crystallization platform for immune receptor TREM2 using a crystallization chaperone strategy Protein Expression And Purification, Nov 2020 DOI: 10.1016/j.pep.2020.105796
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Chitoporin from Serratia marcescens : recombinant expression, purification and crystallization Acta Crystallographica Section F Structural Biology Communications, 76 Nov 2020 DOI: 10.1107/S2053230X20013874
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Nanoscale pattern extraction from relative positions of sparse 3D localizations Nano Letters, Nov 2020 DOI: 10.1021/acs.nanolett.0c03332
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
Diazaspirononane nonsaccharide inhibitors of O-GlcNAcase (OGA) for the treatment of neurodegenerative disorders Journal Of Medicinal Chemistry, 63 Nov 2020 DOI: 10.1021/acs.jmedchem.0c01479
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
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
5-phenyl-1,3,4-oxadiazol-2(3H)-ones are potent inhibitors of notum carboxylesterase activity identified by the optimization of a crystallographic fragment screening hit Journal Of Medicinal Chemistry, Oct 2020 DOI: 10.1021/acs.jmedchem.0c01391
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Discovery of CA-4948, an orally bioavailable IRAK4 inhibitor for treatment of hematologic malignancies Acs Medicinal Chemistry Letters, Oct 2020 DOI: 10.1021/acsmedchemlett.0c00255
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Structural and functional analysis of the inhibition of equine glutathione transferase A3-3 by organotin endocrine disrupting pollutants Environmental Pollution, Oct 2020 DOI: 10.1016/j.envpol.2020.115960
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Characterising fitness landscapes of protein evolution by next-generation sequencing Oct 2020 DOI: 10.17863/CAM.58220
Crystallization and structure of ebselen bound to Cys141 of human inositol monophosphatase Acta Crystallographica Section F Structural Biology Communications, 76 Oct 2020 DOI: 10.1107/S2053230X20011310
Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain Proceedings Of The National Academy Of Sciences, 2 Oct 2020 DOI: 10.1073/pnas.2017134117
Multiple crystal forms of human MacroD2 Acta Crystallographica Section F Structural Biology Communications, 76 Oct 2020 DOI: 10.1107/S2053230X20011309
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Periphilin self-association underpins epigenetic silencing by the HUSH complex Nucleic Acids Research, 48 Oct 2020 DOI: 10.1093/nar/gkaa785
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
Trypanosomatid selenophosphate synthetase structure, function and interaction with selenocysteine lyase Plos Neglected Tropical Diseases, 14 Oct 2020 DOI: 10.1371/journal.pntd.0008091
Caffeine inhibits Notum activity by binding at the catalytic pocket Communications Biology, 3 Oct 2020 DOI: 10.1038/s42003-020-01286-5
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Highly selective sub-nanomolar cathepsin S Inhibitors by merging fragment binders with nitrile inhibitors Journal Of Medicinal Chemistry, 63 Oct 2020 DOI: 10.1021/acs.jmedchem.0c00949
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
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
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
Biophysical and biochemical characterizations of parasitic and human PDEs as a potential drug targets Sept 2020
Thesis I04-1-Macromolecular Crystallography (fixed wavelength)
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
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Communications Chemistry, 3 Sept 2020 DOI: 10.1038/s42004-020-00367-0
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 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
High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE Acta Crystallographica Section F Structural Biology Communications, 76 Sept 2020 DOI: 10.1107/S2053230X20010237
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F Life Science Alliance, 3 Sept 2020 DOI: 10.26508/lsa.202000883
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Catabolic reductive dehalogenase substrate complex structures underpin rational repurposing of substrate scope Microorganisms, 8 Sept 2020 DOI: 10.3390/microorganisms8091344
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing Plos One, 15 Sept 2020 DOI: 10.1371/journal.pone.0232311
A ribonucleotide reductase from Clostridium botulinum reveals distinct evolutionary pathways to regulation via the overall activity site Journal Of Biological Chemistry, Sept 2020 DOI: 10.1074/jbc.RA120.014895
Selective affimers recognize the BCL‐2 family proteins BCL‐xL and MCL‐1 through non‐canonical structural motifs Chembiochem, Sept 2020 DOI: 10.1002/cbic.202000585
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Acetylation of surface carbohydrates in bacterial pathogens requires coordinated action of a two-domain membrane-bound acyltransferase Mbio, 11 Aug 2020 DOI: 10.1128/mBio.01364-20
Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown Nature Communications, 11 Aug 2020 DOI: 10.1038/s41467-020-17847-5
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
A structural and functional investigation of the essential HSV-1 protein ICP27 Aug 2020
Thesis I04-1-Macromolecular Crystallography (fixed wavelength) open access
Deliberately losing control of C−H activation processes in the design of small‐molecule‐fragment arrays targeting peroxisomal metabolism Chemmedchem, 15 Aug 2020 DOI: 10.1002/cmdc.202000543
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
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
Mutational analysis of linalool dehydratase-isomerase (LinD) suggests alcohol and alkene transformations are catalyzed using non-covalent mechanisms Acs Catalysis, Aug 2020 DOI: 10.1021/acscatal.0c02958
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
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
Mycobacterium tuberculosis FasR senses long fatty acyl-CoA through a tunnel and a hydrophobic transmission spine Nature Communications, 11 Jul 2020 DOI: 10.1038/s41467-020-17504-x
GSK789: a selective inhibitor of the first bromodomains (BD1) of the bromo and extra terminal domain (BET) proteins Journal Of Medicinal Chemistry, Jul 2020 DOI: 10.1021/acs.jmedchem.0c00614
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Profiling substrate promiscuity of wild-type sugar kinases for multi-fluorinated monosaccharides Cell Chemical Biology, Jul 2020 DOI: 10.1016/j.chembiol.2020.06.005
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
In crystallo-screening for discovery of human norovirus 3C-like protease inhibitors Journal Of Structural Biology: X, Jul 2020 DOI: 10.1016/j.yjsbx.2020.100031
Multiparameter kinetic analysis for covalent fragment optimization using quantitative irreversible tethering (qIT) Chembiochem, Jul 2020 DOI: 10.1002/cbic.202000457
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Extensive sequence and structural evolution of Arginase 2 inhibitory antibodies enabled by an unbiased approach to affinity maturation Proceedings Of The National Academy Of Sciences, 117 Jul 2020 DOI: 10.1073/pnas.1919565117
High resolution crystal structures of the botulinum neurotoxin binding domains from subtypes A5 and A6 Febs Open Bio, Jul 2020 DOI: 10.1002/2211-5463.12931
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
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
Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase Journal Of Antimicrobial Chemotherapy, 22 Jul 2020 DOI: 10.1093/jac/dkaa286
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) 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
Conformational changes of DNA repair glycosylase MutM triggered by DNA binding Febs Letters, 38 Jul 2020 DOI: 10.1002/1873-3468.13876
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
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
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
Structural insight into the formation of lipoprotein-β-barrel complexes Nature Chemical Biology, 15 June 2020 DOI: 10.1038/s41589-020-0575-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
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
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
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
T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4 Journal Of Biological Chemistry, June 2020 DOI: 10.1074/jbc.RA120.014016
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) 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
Uncovering the chemistry of C–C bond formation in C -nucleoside biosynthesis: crystal structure of a C -glycoside synthase/PRPP complex Chemical Communications, 59 June 2020 DOI: 10.1039/D0CC02834G
Aerobic photocatalytic H2 production by a [NiFe] hydrogenase engineered to place a silver nanocluster in the electron relay Journal Of The American Chemical Society, June 2020 DOI: 10.1021/jacs.0c04302
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Methionine adenosyltransferase structure and function studies: the novel role of a gating loop and a disease-causing residue in enzyme catalysis June 2020
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chemical Science, May 2020 DOI: 10.1039/D0SC01232G
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Hit identification of new potent PqsR antagonists as inhibitors of quorum sensing in planktonic and biofilm grown Pseudomonas aeruginosa Frontiers In Chemistry, 8 May 2020 DOI: 10.3389/fchem.2020.00204
STAG1 vulnerabilities for exploiting cohesin synthetic lethality in STAG2-deficient cancers Life Science Alliance, 3 May 2020 DOI: 10.26508/lsa.202000725
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Asymmetric synthesis of primary amines catalyzed by thermotolerant fungal reductive aminases Chemical Science, 11 May 2020 DOI: 10.1039/D0SC02253E
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Crystal structure of geranylgeranyl pyrophosphate synthase (CrtE) involved in cyanobacterial terpenoid biosynthesis Frontiers In Plant Science, 11 May 2020 DOI: 10.3389/fpls.2020.00589
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
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
Receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors based on a 3,5-diphenyl-2-aminopyridine scaffold European Journal Of Medicinal Chemistry, May 2020 DOI: 10.1016/j.ejmech.2020.112417
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
A human protein hydroxylase that accepts D-residues Communications Chemistry, 3 May 2020 DOI: 10.1038/s42004-020-0290-5
Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol Science, 4 Apr 2020 DOI: 10.1126/science.aba9102
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Fragment-based design of Mycobacterium tuberculosis InhA inhibitors Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.0c00007
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) 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 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
Reverse protein engineering of a novel 4-domain copper nitrite reductase reveals functional regulation by protein-protein interaction The Febs Journal, Apr 2020 DOI: 10.1111/febs.15324
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
TCRs with distinct specificity profiles use different binding modes to engage an identical peptide–HLA complex Journal Of Immunology, 204 Apr 2020 DOI: 10.4049/jimmunol.1900915
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Molecular basis of ALK1-mediated signalling by BMP9/BMP10 and their prodomain-bound forms Nature Communications, 11 Apr 2020 DOI: 10.1038/s41467-020-15425-3
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Specificity of bispecific T cell receptors and antibodies targeting peptide-HLA Journal Of Clinical Investigation, 130 Apr 2020 DOI: 10.1172/JCI130562
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Achieving in vivo target depletion through the discovery and optimization of benzimidazolone BCL6 degraders Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.9b02076
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
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
Targeting a critical step in fungal hexosamine biosynthesis Journal Of Biological Chemistry, Apr 2020 DOI: 10.1074/jbc.RA120.012985
ACE-domain selectivity extends beyond direct interacting residues at the active site Biochemical Journal, Mar 2020 DOI: 10.1042/BCJ20200060
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
The predictive power of data-processing statistics Iucrj, 7 Mar 2020 DOI: 10.1107/S2052252520000895
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
d-Cycloserine destruction by alanine racemase and the limit of irreversible inhibition Nature Chemical Biology, 5 Mar 2020 DOI: 10.1038/s41589-020-0498-9
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
A practical overview of molecular replacement: Clostridioides difficile PilA1, a difficult case study Acta Crystallographica Section D Structural Biology, 76 Mar 2020 DOI: 10.1107/S2059798320000467
Targeting ER α-glucosidase I with a single-dose iminosugar treatment protects against lethal influenza and dengue virus infections Journal Of Medicinal Chemistry, Mar 2020 DOI: 10.1021/acs.jmedchem.0c00067
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Natural variation in the ‘control loop’ of BVMOAFL210 and its influence on regioselectivity and sulfoxidation Catalysts, 10 Mar 2020 DOI: 10.3390/catal10030339
Structural basis for centromere maintenance by Drosophila CENP ‐A chaperone CAL 1 The Embo Journal, 7 Mar 2020 DOI: 10.15252/embj.2019103234
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
NAG‐thiazoline is a potent inhibitor of the Vibrio campbellii GH20 β ‐ N ‐Acetylglucosaminidase The Febs Journal, Mar 2020 DOI: 10.1111/febs.15283
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
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
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A Chemical Science, 11 Mar 2020 DOI: 10.1039/C9SC04696H
The antiepileptic drug carbamazepine binds to a novel pocket on the Wnt receptor Frizzled-8 Journal Of Medicinal Chemistry, Feb 2020 DOI: 10.1021/acs.jmedchem.9b02020
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
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation Nature, Feb 2020 DOI: 10.1038/s41586-020-2013-6
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Iron biomineral growth from the initial nucleation seed in L‐ferritin Chemistry – A European Journal, Feb 2020 DOI: 10.1002/chem.202000064
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Discovery and optimisation of wt-RET/KDR-selective inhibitors of RET V804M kinase Acs Medicinal Chemistry Letters, Feb 2020 DOI: 10.1021/acsmedchemlett.9b00615
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A direct fluorescent activity assay for glycosyltransferases enables convenient high-throughput screening: Application to O-GlcNAc Transferase Angewandte Chemie International Edition, Feb 2020 DOI: 10.1002/anie.202000621
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Inverted binding of non-natural substrates in strictosidine synthase leads to a switch of stereochemical outcome in enzyme-catalyzed pictet–spengler reactions Journal Of The American Chemical Society, Jan 2020 DOI: 10.1021/jacs.9b08704
Metabolism of multiple glycosaminoglycans by Bacteroides thetaiotaomicron is orchestrated by a versatile core genetic locus Nature Communications, 11 Jan 2020 DOI: 10.1038/s41467-020-14509-4
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Prevotella intermedia produces two proteins homologous to Porphyromonas gingivalis HmuY but with different heme coordination mode Biochemical Journal, Jan 2020 DOI: 10.1042/BCJ20190607
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
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
Structure-bBased design and identification of FT-2102 (olutasidenib), a potent mutant-selective IDH1 inhibitor Journal Of Medicinal Chemistry, 63 Jan 2020 DOI: 10.1021/acs.jmedchem.9b01423
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Kinetic and structural studies of Trypanosoma and Leishmania phosphofructokinases show evolutionary divergence and identify AMP as a switch regulating glycolysis versus gluconeogenesis The Febs Journal, 160 Jan 2020 DOI: 10.1111/febs.15177
Structure and mechanism of a Type III CRISPR defence DNA nuclease activated by cyclic oligoadenylate Nature Communications, 11 Jan 2020 DOI: 10.1038/s41467-019-14222-x
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) open access
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
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- Lucía Serran Aguilera, Elena Mariotto, Gianluca Rubbini, Francisco Fermín Castro Navas, Carmen Marco, María Paz Carrasco-Jiménez, Marco Ballarotto, Antonio Macchiarulo, Ramon Hurtado-Guerrero, Giampietro Viola, Luisa Carlota Lopez-Cara, "Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism", European Journal Of Medicinal Chemistry, 207 (2020), DOI: 10.1016/j.ejmech.2020.112797
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- Noel J. Byrne, Amy C. Lee, James Kostas, John C. Reid, Andrea T. Partridge, Sung-Sau So, Joseph E. Cowan, Pravien Abeywickrema, Hua Huang, Matthias Zebisch, John J. Barker, Stephen M. Soisson, Alexei Brooun, Hua-Poo Su, "Development of a robust crystallization platform for immune receptor TREM2 using a crystallization chaperone strategy", Protein Expression And Purification (2020), DOI: 10.1016/j.pep.2020.105796
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