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:
Chris Orr
Tel: +44 (0) 1235 567435
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
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].
18 items found for 2026 [total: 1250]
X-ray crystallography-guided design and synthesis of cyclopentyl heteroaryl carboxylic acid-based inhibitors of the SARS-CoV-2 Nsp3 macrodomain (Mac1) Journal Of Medicinal Chemistry, Jul 2026 DOI: 10.1021/acs.jmedchem.6c00236
Functional role of a tethered domain as a naturally fused cognate partner is demonstrated in a three-domain copper nitrite reductase Iucrj, 13 Jul 2026 DOI: 10.1107/S2052252526004549
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
DAL, lectin from Dioclea altissima: Three-dimensional structure resolution by X-ray diffraction and in silico prospection for targeting Mpro from SARS-CoV-2 International Journal Of Biological Macromolecules, 371 Jul 2026 DOI: 10.1016/j.ijbiomac.2026.152994
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Structure-based discovery of potent BCL-XL inhibitors through rescaffolding Journal Of Medicinal Chemistry, 60 June 2026 DOI: 10.1021/acs.jmedchem.6c00865
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Targeting a pleckstrin homology domain with a lysine-reactive covalent binder Journal Of Medicinal Chemistry, May 2026 DOI: 10.1021/acs.jmedchem.5c03818
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Fragment-based design of targeted covalent inhibitors: the scope and limitation of linking approaches Chemmedchem, 21 May 2026 DOI: 10.1002/cmdc.202501108
Modulation of VHL binding affinity improves selectivity of PROTACs targeting BRM (SMARCA2) over BRG1 (SMARCA4) Results In Chemistry, 24 May 2026 DOI: 10.1016/j.rechem.2026.103211
Induced circular dichroism from the binding of achiral bivalent ligands to transthyretin Journal Of Molecular Recognition, 39 May 2026 DOI: 10.1002/jmr.70037
Journal Paper B23-Circular Dichroism I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure-guided drug design of novel antibiotics targeting DNA gyrase May 2026
Thesis I04-1-Macromolecular Crystallography (fixed wavelength) I23-Long wavelength MX I24-Microfocus Macromolecular Crystallography VMXm-Versatile Macromolecular Crystallography microfocus
A major histocompatibility complex (MHC) class II molecule that binds the same viral pathogen peptide with both nonamer and decamer core sequences for presentation to T cells Journal Of Virology, 25 Apr 2026 DOI: 10.1128/jvi.01859-25
Towards the targeted protein degradation of CK2: design and synthesis of CAM4066-based PROTACs Beilstein Journal Of Organic Chemistry, 22 Apr 2026 DOI: 10.3762/bjoc.22.47
Discovery and characterization of novel 2-phosphoglycerate kinase and cyclic 2,3-diphosphoglycerate synthase from thermophilic (meta)genomes Catalysts, 16 Apr 2026 DOI: 10.3390/catal16040305
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A synergistic inhibitor development strategy against human UDP-galactose-4-epimerase Angewandte Chemie International Edition, 126 Apr 2026 DOI: 10.1002/anie.202520304
The human TIMP-1 unbound structure provides a platform for fragment screening Acta Crystallographica Section D Structural Biology, 82 Apr 2026 DOI: 10.1107/S2059798326001749
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
The single septin from Chlamydomonas reinhardtii reveals a polyproline II helix-based NC-interface as an ancestral scaffold for filament assembly Journal Of Molecular Biology, 13 Mar 2026 DOI: 10.1016/j.jmb.2026.169757
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) VMXm-Versatile Macromolecular Crystallography microfocus open access
Structure-guided design of a PfCyRPA-based vaccine against blood-stage malaria Embo Molecular Medicine, 18 Mar 2026 DOI: 10.1038/s44321-026-00376-x
Workflow for crystallographic fragment screening by crystal soaking for protein targets: a case study on thioredoxin glutathione reductase from Schistosoma mansoni Bio-Protocol, 16 Mar 2026 DOI: 10.21769/BioProtoc.5651
Utilizing constrained bicyclic peptides for in vitro diagnostics Acs Nano, Feb 2026 DOI: 10.1021/acsnano.5c19041
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
- Xinyu Wang, William T. W. Butler, James R. Donald, Yuran Wang, Alice L. Shaw, Marion Schuller, Daren Fearon, Jasmin C. Aschenbrenner, Peter G. Marples, Grant Watt, Yang Lu, Simon C. C. Lucas, Silvia Bonomo, Jennifer E. Nelson, Ivan Ahel, Frank Von Delft, Peter O'Brien, "X-ray crystallography-guided design and synthesis of cyclopentyl heteroaryl carboxylic acid-based inhibitors of the SARS-CoV-2 Nsp3 macrodomain (Mac1)", Journal Of Medicinal Chemistry (2026), DOI: 10.1021/acs.jmedchem.6c00236
- Nopphon Petchyam, Allegra Mbouku, Robert R. Eady, S. Samar Hasnain, Svetlana V. Antonyuk, "Functional role of a tethered domain as a naturally fused cognate partner is demonstrated in a three-domain copper nitrite reductase", Iucrj, 13 (2026), DOI: 10.1107/S2052252526004549
- Natália Chaves Gondim Vieira, Antonio Eufrásio Vieira-Neto, Felipe Domingos De Sousa, Humberto D'Muniz Pereira, Nidyedja Goyanna Gomes Gonçalves, Ubirajara Moreira Paz Junior, Pedro Filho Noronha Souza, Ana Cristina Oliveira Monteiro-Moreira, "DAL, lectin from Dioclea altissima: Three-dimensional structure resolution by X-ray diffraction and in silico prospection for targeting Mpro from SARS-CoV-2", International Journal Of Biological Macromolecules, 371 (2026), DOI: 10.1016/j.ijbiomac.2026.152994
- Matyas Pal Timari, Attila Paczal, Andras Herner, Mark Molnar, Zoltan Madarasz, Miklos Nyerges, Simon T. Bedford, Teresa Brooks, James Davidson, Zoe Daniels, Mark Dodsworth, Pawel Dokurno, James B. Murray, Rachel Parsons, Emma Sanders, Julia Smith, Paul Webb, Neil Whitehead, Roderick E. Hubbard, Jérôme-Benoît Starck, Ana Leticia Maragno, Gaëtane Le Toumelin-Braizat, Laura Bresson, Francesca Rocchetti, Didier Demarles, Frédéric Colland, Olivier Geneste, Andras Kotschy, Tibor Novak, "Structure-based discovery of potent BCL-XL inhibitors through rescaffolding", Journal Of Medicinal Chemistry, 60 (2026), DOI: 10.1021/acs.jmedchem.6c00865
- Rebekah M. West, Radu Costin Bizga Nicolescu, Paul Brear, James Wagstaff, Beata K. Blaszczyk, Tomas Deingruber, Matthew G. Sanders, Francisco Javier Pérez-Areales, David R. Spring, Marko Hyvonen, "Targeting a pleckstrin homology domain with a lysine-reactive covalent binder", Journal Of Medicinal Chemistry (2026), DOI: 10.1021/acs.jmedchem.5c03818
- Levente Kollár, Levente M. Mihalovits, Dávid Bajusz, Damijan Knez, József Simon, Blake H. Balcomb, Daren Fearon, Stanislav Gobec, György M. Keserű, "Fragment-based design of targeted covalent inhibitors: the scope and limitation of linking approaches", Chemmedchem, 21 (2026), DOI: 10.1002/cmdc.202501108
- Michael Berlin, Jennifer Cantley, Fabio Broccatelli, Lin Cao, Huifen Chen, Tommy K. Cheung, Andrew P. Crew, Dean Dinicola, Hanqing Dong, Matthew Grimmer, Brian D. Hamman, Alicia Harbin, Mingtao He, Xiuxian Hu, Alison J. Hole, Thomas Januario, Philip S. Kerry, Xiangjia Liu, Connor Quinn, Christopher M. Rose, Emma Rousseau, Lawrence B. Snyder, Leanna R. Staben, Gan Wang, Jing Wang, Xiaofen Ye, Robert L. Yauch, Peter S. Dragovich, "Modulation of VHL binding affinity improves selectivity of PROTACs targeting BRM (SMARCA2) over BRG1 (SMARCA4)", Results In Chemistry, 24 (2026), DOI: 10.1016/j.rechem.2026.103211
- Stephen Wood, Yiwei Guan, James Pitts, Raj Gill, Simon Kolstoe, Tamas Javorfi, Rohanah Hussain, Giuliano Siligardi, "Induced circular dichroism from the binding of achiral bivalent ligands to transthyretin", Journal Of Molecular Recognition, 39 (2026), DOI: 10.1002/jmr.70037
- [Thesis] Harry Morgan, "Structure-guided drug design of novel antibiotics targeting DNA gyrase" (2026)
- Anastasia Goryanin, Atlanta G. Cook, Shahriar Behboudi, Jim Kaufman, Samer Halabi, "A major histocompatibility complex (MHC) class II molecule that binds the same viral pathogen peptide with both nonamer and decamer core sequences for presentation to T cells", Journal Of Virology, 25 (2026), DOI: 10.1128/jvi.01859-25
- Sophie Day-Riley, Sona Krajcovicova, Aryaman Raj Sokhal, Jan L Venne, Paul Brear, Marko Hyvonen, Benjamin C Whitehurst, Jason S Carroll, David R Spring, "Towards the targeted protein degradation of CK2: design and synthesis of CAM4066-based PROTACs", Beilstein Journal Of Organic Chemistry, 22, 611 - 619 (2026), DOI: 10.3762/bjoc.22.47
- Stefania Patti, Simone A. De Rose, Michail N. Isupov, Ilya V. Kublanov, Ilaria Magrini Alunno, Sergio Riva, Ivan Bassanini, Eleonora Dore, Christina Stracke, Bettina Siebers, Erica Elisa Ferrandi, Jennifer A. Littlechild, Daniela Monti, "Discovery and characterization of novel 2-phosphoglycerate kinase and cyclic 2,3-diphosphoglycerate synthase from thermophilic (meta)genomes", Catalysts, 16 (2026), DOI: 10.3390/catal16040305
- William M. Browne, Jonathan Pettinger, Teresa Weckwerth, Andrew Purkiss, Sing Hei Lok, Louisa Penicaut, Roksana Ogrodowicz, Raveena Prema, Simone Kunzelmann, Chloe Roustan, Ganka Bineva‐todd, Saskia Pieters, Francesca Zappacosta, Alfred E. Doherty, Isobel Oram, Christelle Soudy, Robert Quinlan, Joanna Redmond, Svend Kjaer, David House, Stephane Mouilleron, Jacob T. Bush, Benjamin Schumann, "A synergistic inhibitor development strategy against human UDP-galactose-4-epimerase", Angewandte Chemie International Edition, 126 (2026), DOI: 10.1002/anie.202520304
- Ahmed Shemy, Jana Van Broeckhoven, Niels Hellings, Arnout Voet, "The human TIMP-1 unbound structure provides a platform for fragment screening", Acta Crystallographica Section D Structural Biology, 82 (2026), DOI: 10.1107/S2059798326001749
- Bryan Marquez, Diego Antonio Leonardo, Eloy Condori, Andressa Alves Pinto, Gabriel Brognara, Adriano Alves Furtado, Humberto D'Muniz Pereira, Richard Charles Garratt, Ana Paula Ulian Araujo, "The single septin from Chlamydomonas reinhardtii reveals a polyproline II helix-based NC-interface as an ancestral scaffold for filament assembly", Journal Of Molecular Biology, 13 (2026), DOI: 10.1016/j.jmb.2026.169757
- Nawsad Alam, Clare Wolfle, Egle Butkeviciute, Doris Quinkert, Lloyd D. W. King, Matthew K. Higgins, "Structure-guided design of a PfCyRPA-based vaccine against blood-stage malaria", Embo Molecular Medicine, 18, 873 - 890 (2026), DOI: 10.1038/s44321-026-00376-x
- Lauro Neto, Bogar Montoya, Jose Brandao-Neto, Kelly Parker, Frank Von Delft, Nicholas Furnham, Raymond Owens, Floriano Silva-Jr, "Workflow for crystallographic fragment screening by crystal soaking for protein targets: a case study on thioredoxin glutathione reductase from Schistosoma mansoni", Bio-Protocol, 16 (2026), DOI: 10.21769/BioProtoc.5651
- André Shamsabadi, Adam Creamer, Christy J. Sadler, Aida Abdelwahed, Katherine U. Gaynor, Yuliya Demydchuk, Gabriela Ivanova-Berndt, Katerine Van Rietschoten, Paul Beswick, Liuhong Chen, Gustavo Arruda Bezerra, Aleksei Lulla, Paul Brear, Marko Hyvonen, Michael J. Skynner, Molly M. Stevens, "Utilizing constrained bicyclic peptides for in vitro diagnostics", Acs Nano (2026), DOI: 10.1021/acsnano.5c19041
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