Aller, P., Sanchez-Weatherby, J., Foadi, J., Winter, G., Lobley, C. M. C., Axford, D., Ashton, A. W., Bellini, D., Brandao-Neto, J., Culurgioni, S., Douangamath, A., Duman, R., Evans, G., Fisher, S., Flaig, R., Hall, D. R., Lukacik, P., Mazzorana, M., McAuley, K. E., Mykhaylyk, V., Owen, R. L., Paterson, N. G., Romano, P., Sandy, J., Sorensen, T., von Delft, F., Wagner, A., Warren, A., Williams, M., Stuart, D. I. & Walsh, M. A. (2015). Methods Mol. Biol. 1261, 233–253.  CrossRef CAS PubMed Google Scholar
Andrews, L. C. & Bernstein, H. J. (2014). J. Appl. Cryst. 47, 1477.  CrossRef IUCr Journals Google Scholar
Ankerst, M., Breunig, M. M., Kriegel, H.-P. & Sander, J. (1999). SIGMOD Rec. 28, 49–60.  CrossRef Google Scholar
Assmann, G., Brehm, W. & Diederichs, K. (2016). J. Appl. Cryst. 49, 1021–1028.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Assmann, G. M., Wang, M. & Diederichs, K. (2020). Acta Cryst. D76, 636–652.  Web of Science CrossRef IUCr Journals Google Scholar
Beilsten-Edmands, J., Winter, G., Gildea, R., Parkhurst, J., Waterman, D. & Evans, G. (2020). Acta Cryst. D76, 385–399.  Web of Science CrossRef IUCr Journals Google Scholar
Bon, M., Bilsland, A., Bower, J. & McAulay, K. (2022). Mol. Oncol. 16, 3761–3777.  Web of Science CrossRef CAS PubMed Google Scholar
Brehm, W. & Diederichs, K. (2014). Acta Cryst. D70, 101–109.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Campello, R. J. G. B., Moulavi, D. & Sander, J. (2013). Density-Based Clustering Based on Hierarchical Density Estimates. Berlin, Heidelberg: Springer.  Google Scholar
Davies, D. L. & Bouldin, D. W. (1979). IEEE Trans. Pattern Anal. Mach. Intell. PAMI-1, 224–227.  CrossRef Google Scholar
Diederichs, K. (2017). Acta Cryst. D73, 286–293.  Web of Science CrossRef IUCr Journals Google Scholar
Ester, M., Kriegel, H.-P., Sander, J. & Xu, X. (1996). A Density-Based Algorithm for Discovering Clusters in Large Spatial Databases with Noise. Portland: AAAI Press.  Google Scholar
Fischer, M. (2021). Q. Rev. Biophys. 54, e1.  Web of Science CrossRef PubMed Google Scholar
Fischer, M., Shoichet, B. K. & Fraser, J. S. (2015). ChemBioChem, 16, 1560–1564.   CrossRef CAS PubMed Google Scholar
Foadi, J., Aller, P., Alguel, Y., Cameron, A., Axford, D., Owen, R. L., Armour, W., Waterman, D. G., Iwata, S. & Evans, G. (2013). Acta Cryst. D69, 1617–1632.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Fraser, J. S., Clarkson, M. W., Degnan, S. C., Erion, R., Kern, D. & Alber, T. (2009). Nature, 462, 669–673.  Web of Science CrossRef PubMed CAS Google Scholar
Gildea, R. J., Beilsten-Edmands, J., Axford, D., Horrell, S., Aller, P., Sandy, J., Sanchez-Weatherby, J., Owen, C. D., Lukacik, P., Strain-Damerell, C., Owen, R. L., Walsh, M. A. & Winter, G. (2022). Acta Cryst. D78, 752–769.  Web of Science CrossRef IUCr Journals Google Scholar
Gildea, R. J. & Winter, G. (2018). Acta Cryst. D74, 405–410.  Web of Science CrossRef IUCr Journals Google Scholar
Ginn, H. M. (2020). Acta Cryst. D76, 1134–1144.  Web of Science CrossRef IUCr Journals Google Scholar
Giordano, R., Leal, R. M. F., Bourenkov, G. P., McSweeney, S. & Popov, A. N. (2012). Acta Cryst. D68, 649–658.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Grosse-Kunstleve, R. W., Sauter, N. K., Moriarty, N. W. & Adams, P. D. (2002). J. Appl. Cryst. 35, 126–136.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Helliwell, J. R. (2020). Acta Cryst. D76, 87–93.  Web of Science CrossRef IUCr Journals Google Scholar
Hirata, K. (2025). Acta Cryst. D81, 22–37.  CrossRef IUCr Journals Google Scholar
Jacobs, F. J. F., Helliwell, J. R. & Brink, A. (2024). Chem. Commun. 60, 14030–14033.  Web of Science CrossRef CAS Google Scholar
Kabsch, W. (2014). Acta Cryst. D70, 2204–2216.  Web of Science CrossRef IUCr Journals Google Scholar
Karplus, A. & Diederichs, K. (2012). Science, 336, 1030–1033.  Web of Science CrossRef CAS PubMed Google Scholar
Kish, L. (1965). Am. Sociol. Rev. 30, 564–572.  CrossRef PubMed CAS Google Scholar
Matsuura, H., Sakai, N., Toma-Fukai, S., Muraki, N., Hayama, K., Kamikubo, H., Aono, S., Kawano, Y., Yamamoto, M. & Hirata, K. (2023). Acta Cryst. D79, 909–924.  Web of Science CrossRef IUCr Journals Google Scholar
Mikolajek, H., Sanchez-Weatherby, J., Sandy, J., Gildea, R. J., Campeotto, I., Cheruvara, H., Clarke, J. D., Foster, T., Fujii, S., Paulsen, I. T., Shah, B. S. & Hough, M. A. (2023). IUCrJ, 10, 420–429.  Web of Science CrossRef CAS PubMed IUCr Journals Google Scholar
Murtagh, F. & Legendre, P. (2014). J. Classif. 31, 274–295.  Web of Science CrossRef Google Scholar
Nave, C. & Garman, E. F. (2005). J. Synchrotron Rad. 12, 257–260.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Pedregosa, F., Varoquaux, G., Gramfort, A., Michel, V., Thirion, B., Grisel, O., Blondel, M., Prettenhofer, P., Weiss, R., Dubourg, V., Vanderplas, J., Passos, A., Cournapeau, D., Brucher, M., Perrot, M. & Duchesnay, É. (2011). J. Mach. Learn. Res. 12, 2825–2830.  Google Scholar
Rosenberg, A. & Hirschberg, J. (2007). Proceedings of the 2007 Joint Conference on Empirical Methods in Natural Language Processing and Computational Natural Language Learning (EMNLP-CoNLL), edited by J. Eisner, pp. 410–420. Prague: Association for Computational Linguistics.  Google Scholar
Sanchez-Weatherby, J., Sandy, J., Mikolajek, H., Lobley, C. M. C., Mazzorana, M., Kelly, J., Preece, G., Littlewood, R. & Sørensen, T. L.-M. (2019). J. Synchrotron Rad. 26, 291–301.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Sandy, J., Mikolajek, H., Thompson, A., Sanchez-Weatherby, J. & Hough, M. A. (2024). J. Vis. Exp., e65964.  Google Scholar
Santoni, G., Zander, U., Mueller-Dieckmann, C., Leonard, G. & Popov, A. (2017). J. Appl. Cryst. 50, 1844–1851.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Schubert, E. & Gertz, M. (2018). In Proceedings of the Conference `Lernen, Wissen, Daten, Analysen', edited by R. Gemulla, S. P. Ponzetto, C. Bizer, M. Keuper & H. Stuckenschmidt.  Google Scholar
Skaist Mehlman, T., Biel, J. T., Azeem, S. M., Nelson, E. R., Hossain, S., Dunnett, L., Paterson, N. G., Douangamath, A., Talon, R., Axford, D., Orins, H., von Delft, F. & Keedy, D. A. (2023). eLife, 12, e84632.  Web of Science CrossRef PubMed Google Scholar
Soares, A. S., Yamada, Y., Jakoncic, J., McSweeney, S., Sweet, R. M., Skinner, J., Foadi, J., Fuchs, M. R., Schneider, D. K., Shi, W., Andi, B., Andrews, L. C. & Bernstein, H. J. (2022). Acta Cryst. F78, 281–288.  Web of Science CrossRef IUCr Journals Google Scholar
Thorne, R. E. (2023). Acta Cryst. D79, 78–94.  Web of Science CrossRef IUCr Journals Google Scholar
Winter, G. (2010). J. Appl. Cryst. 43, 186–190.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Winter, G., Beilsten–Edmands, J., Devenish, N., Gerstel, M., Gildea, R. J., McDonagh, D., Pascal, E., Waterman, D. G., Williams, B. H. & Evans, G. (2022). Protein Sci. 31, 232–250.  Web of Science CrossRef CAS PubMed Google Scholar
Yamashita, K., Hirata, K. & Yamamoto, M. (2018). Acta Cryst. D74, 441–449.  Web of Science CrossRef IUCr Journals Google Scholar
Zeldin, O. B., Brewster, A. S., Hattne, J., Uervirojnangkoorn, M., Lyubimov, A. Y., Zhou, Q., Zhao, M., Weis, W. I., Sauter, N. K. & Brunger, A. T. (2015). Acta Cryst. D71, 352–356.  Web of Science CrossRef IUCr Journals Google Scholar
Zeldin, O. B., Gerstel, M. & Garman, E. F. (2013). J. Appl. Cryst. 46, 1225–1230.  Web of Science CrossRef CAS IUCr Journals Google Scholar
Zhang, Z., Sauter, N. K., van den Bedem, H., Snell, G. & Deacon, A. M. (2006). J. Appl. Cryst. 39, 112–119.  Web of Science CrossRef CAS IUCr Journals Google Scholar