{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,19]],"date-time":"2026-09-19T07:25:58Z","timestamp":1789802758290,"version":"4.0.1"},"reference-count":59,"publisher":"International Union of Crystallography (IUCr)","issue":"5","license":[{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["J Appl Crystallogr","J Appl Cryst"],"accepted":{"date-parts":[[2022,7,12]]},"published-print":{"date-parts":[[2022,10,1]]},"abstract":"<jats:p>\n                    Within science, of which crystallography is a key part, there are questions posed to all fields that challenge the trust in results. The US National Academies of Sciences, Engineering and Medicine published a thorough report in 2019 on the\n                    <jats:italic>Reproducibility and Replicability of Science<\/jats:italic>\n                    : replicability being where a totally new study attempts to confirm if a phenomenon can be seen independently of another study. Data reuse is a key term in the FAIR data accord [Wilkinson\n                    <jats:italic>et al.<\/jats:italic>\n                    (2016).\n                    <jats:italic>Sci. Data<\/jats:italic>\n                    ,\n                    <jats:bold>3<\/jats:bold>\n                    , 160018], where the acronym FAIR means findable, accessible, interoperable and reusable. In the social sciences, the acronym FACT (namely fairness, accuracy, confidentiality and transparency) has emerged, the idea being that data should be FACTual to ensure trust [van der Aalst\n                    <jats:italic>et al.<\/jats:italic>\n                    (2017).\n                    <jats:italic>Bus. Inf. Syst. Eng.<\/jats:italic>\n                    <jats:bold>59<\/jats:bold>\n                    , 311\u2013313]. A distinction also must be made between accuracy and precision; indeed, the authors' lectures at the European Crystallography School ECS6 independently emphasized the need for use of other methods as well as crystal structure analysis to establish accuracy in biological and chemical\/material functional contexts. The efforts by disparate science communities to introduce new terms to ensure trust have merit for discussion in crystallographic teaching commissions and possible adoption by crystallographers too.\n                  <\/jats:p>","DOI":"10.1107\/s1600576722007208","type":"journal-article","created":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T15:33:02Z","timestamp":1661355182000},"page":"1351-1358","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":8,"title":["The four Rs and crystal structure analysis: reliability, reproducibility, replicability and reusability"],"prefix":"10.1107","volume":"55","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0520-7540","authenticated-orcid":true,"given":"John R.","family":"Helliwell","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/027m9bs27","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chiara","family":"Massera","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02k7wn190","id-type":"ROR","asserted-by":"publisher"}],"department":["Dipartimento di Scienze Chimiche, della Vita e della Sostenibilit\u00e0 Ambientale"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2022,8,24]]},"reference":[{"key":"dv5002_bb1","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1007\/s12599-017-0487-z","volume":"59","author":"Aalst","year":"2017","journal-title":"Bus. Inf. Syst. Eng."},{"key":"dv5002_bb2","unstructured":"Aragao, D., Brandao-Neto, J., Carbery, A., Crawshaw, A., Dias, A., Douangamath, A., Dunnett, L., Fearon, D., Flaig, R., Gehrtz, P., Hall, D., Krojer, T., London, N., Lukacik, P., Mazzorana, M., McAuley, K., Owen, D., Powell, A., Reddi, R., Resnick, E., Skyner, R., Snee, M., Strain-Damerell, C., Stuart, D., von Delft, F., Walsh, M. Wild, C., Williams, M. & Winter, G. (2020). Raw Diffraction Data For Structure of SARS-CoV-2 Main Protease With Z44592329 (ID: mpro-x0434\/PDB: 5R83), http:\/\/doi.org\/10.5281\/zenodo.3730610."},{"key":"dv5002_bb3","doi-asserted-by":"crossref","first-page":"10194","DOI":"10.1002\/anie.202017105","volume":"60","author":"Balestri","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"dv5002_bb4","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01096860","volume":"25","author":"Barber","year":"1987","journal-title":"Minerva"},{"key":"dv5002_bb5","doi-asserted-by":"crossref","first-page":"9298","DOI":"10.1039\/D1SC02370E","volume":"12","author":"Baumgartner","year":"2021","journal-title":"Chem. Sci."},{"key":"dv5002_bb6","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1038\/156051a0","volume":"156","author":"Booth","year":"1945","journal-title":"Nature"},{"key":"dv5002_bb7","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1098\/rspa.1946.0098","volume":"188","author":"Booth","year":"1946","journal-title":"Proc. R. Soc. London Ser. A"},{"key":"dv5002_bb8","doi-asserted-by":"crossref","first-page":"482","DOI":"10.1098\/rspa.1947.0090","volume":"190","author":"Booth","year":"1947","journal-title":"Proc. R. Soc. London Ser. A"},{"key":"dv5002_bb9","doi-asserted-by":"crossref","first-page":"970","DOI":"10.1038\/462970a","volume":"462","author":"Borrell","year":"2009","journal-title":"Nature"},{"key":"dv5002_bb10","doi-asserted-by":"crossref","unstructured":"Bradbrook, G. M., Gleichmann, T., Harrop, S. J., Habash, J., Raftery, J., Kalb (Gilboa), A. J., Yariv, J., Hillier, I. H. & Helliwell, J. R. (1998). Faraday Trans. 94, 1603-1611.","DOI":"10.1039\/a800429c"},{"key":"dv5002_bb11","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1098\/rspa.1913.0083","volume":"89","author":"Bragg","year":"1913","journal-title":"Proc. R. Soc. London Ser. A"},{"key":"dv5002_bb12","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1038\/85021","volume":"8","author":"Brudler","year":"2001","journal-title":"Nat. Struct. Biol."},{"key":"dv5002_bb13","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1038\/355472a0","volume":"355","author":"Br\u00fcnger","year":"1992","journal-title":"Nature"},{"key":"dv5002_bb14","doi-asserted-by":"crossref","first-page":"38","DOI":"10.5334\/dsj-2017-038","volume":"16","author":"Bruno","year":"2017","journal-title":"Data Sci. J."},{"key":"dv5002_bb15","doi-asserted-by":"crossref","first-page":"350","DOI":"10.1107\/S2052252517006042","volume":"4","author":"Bryce","year":"2017","journal-title":"IUCrJ"},{"key":"dv5002_bb16","doi-asserted-by":"crossref","first-page":"3630","DOI":"10.1039\/C7CP06679A","volume":"20","author":"Cappuccino","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"dv5002_bb17","doi-asserted-by":"crossref","first-page":"2072","DOI":"10.1107\/S0907444903025952","volume":"59","author":"Chayen","year":"2003","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb18","doi-asserted-by":"crossref","unstructured":"Chayen, N. E., Helliwell, J. R. & Snell, E. H. (2010). Macromolecular Crystallization and Crystal Perfection. Oxford University Press.","DOI":"10.1093\/acprof:oso\/9780199213252.001.0001"},{"key":"dv5002_bb20","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1107\/S0907444909042073","volume":"66","author":"Chen","year":"2010","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb21","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1107\/S205225252001458X","volume":"8","author":"Clegg","year":"2021","journal-title":"IUCrJ"},{"key":"dv5002_bb22","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1107\/S0365110X52001441","volume":"5","author":"Cruickshank","year":"1952","journal-title":"Acta Cryst."},{"key":"dv5002_bb23","doi-asserted-by":"crossref","first-page":"774","DOI":"10.1107\/S0365110X60001874","volume":"13","author":"Cruickshank","year":"1960","journal-title":"Acta Cryst."},{"key":"dv5002_bb24","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1107\/S0907444998012645","volume":"55","author":"Cruickshank","year":"1999","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb25","doi-asserted-by":"crossref","unstructured":"Editorial. (2011). Nat. Chem. 3, 337.","DOI":"10.1038\/nchem.1042"},{"key":"dv5002_bb26","unstructured":"Einspahr, H. M. & Weiss, M. S. (2012). International Tables for Crystallography Vol. F, 2nd ed., edited by E. Arnold, D. M. Himmel & M. G. Rossmann, pp. 64-74. Chichester: Wiley."},{"key":"dv5002_bb27","unstructured":"Fraser Lab & Collaborators. (2020). Identifying New Ligands For the SARS-CoV-2 Macrodomain by Fragment Screening and Multitemperature Crystallography, https:\/\/fraserlab.com\/macrodomain\/, https:\/\/zenodo.org\/record\/3932380#.Xwg2Euco_tS."},{"key":"dv5002_bb28","doi-asserted-by":"crossref","unstructured":"Giacovazzo, C., Monaco, H. L., Artioli, G., Viterbo, D., Milanesio, M., Gilli, G., Gilli, P., Zanotti, G., Ferraris, G. & Catti, M. (2011). Fundamentals in Crystallography, 3rd ed. Oxford University Press.","DOI":"10.1093\/acprof:oso\/9780199573653.001.0001"},{"key":"dv5002_bb29","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1107\/S2052252513031485","volume":"1","author":"Gurusaran","year":"2014","journal-title":"IUCrJ"},{"key":"dv5002_bb30","doi-asserted-by":"crossref","first-page":"3","DOI":"10.5334\/dsj-2016-003","volume":"15","author":"Hall","year":"2016","journal-title":"Data Sci. J."},{"key":"dv5002_bb32","doi-asserted-by":"crossref","first-page":"e1","DOI":"10.1107\/S1600536809051757","volume":"66","author":"Harrison","year":"2010","journal-title":"Acta Cryst. E"},{"key":"dv5002_bb100","doi-asserted-by":"crossref","first-page":"1461","DOI":"10.1107\/S1600576719013669","volume":"52","author":"Helliwell","year":"2019","journal-title":"J. Appl. Cryst."},{"key":"dv5002_bb101","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1107\/S2059798320000546","volume":"76","author":"Helliwell","year":"2020","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb33","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1107\/S205327332100317X","volume":"77","author":"Helliwell","year":"2021","journal-title":"Acta Cryst. A"},{"key":"dv5002_bb34","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1107\/S2059798322003795","volume":"78","author":"Helliwell","year":"2022","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb35","doi-asserted-by":"crossref","first-page":"714","DOI":"10.1107\/S2052252517013690","volume":"4","author":"Helliwell","year":"2017","journal-title":"IUCrJ"},{"key":"dv5002_bb36","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1080\/0889311X.2019.1607845","volume":"25","author":"Henn","year":"2019","journal-title":"Crystallogr. Rev."},{"key":"dv5002_bb37","doi-asserted-by":"crossref","first-page":"1258","DOI":"10.1021\/ja01862a079","volume":"62","author":"Hughes","year":"1940","journal-title":"J. Am. Chem. Soc."},{"key":"dv5002_bb38","doi-asserted-by":"crossref","first-page":"1737","DOI":"10.1021\/ja01851a069","volume":"63","author":"Hughes","year":"1941","journal-title":"J. Am. Chem. Soc."},{"key":"dv5002_bb19","doi-asserted-by":"crossref","first-page":"e14","DOI":"10.1107\/S1600536810053882","volume":"67","author":"IUCr Editorial Office","year":"2011","journal-title":"Acta Cryst. E"},{"key":"dv5002_bb31","doi-asserted-by":"crossref","first-page":"e10","DOI":"10.1107\/S1600536811037597","volume":"68","author":"IUCr Editorial Office","year":"2012","journal-title":"Acta Cryst. E"},{"key":"dv5002_bb39","doi-asserted-by":"crossref","first-page":"238","DOI":"10.1107\/S2052252521001159","volume":"8","author":"Jaskolski","year":"2021","journal-title":"IUCrJ"},{"key":"dv5002_bb40","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1107\/S0907444908037591","volume":"65","author":"Joosten","year":"2009","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb42","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1107\/S0567739476001289","volume":"32","author":"Konnert","year":"1976","journal-title":"Acta Cryst. A"},{"key":"dv5002_bb43","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1107\/S0567739480000794","volume":"36","author":"Konnert","year":"1980","journal-title":"Acta Cryst. A"},{"key":"dv5002_bb44","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1107\/S1600576715006287","volume":"48","author":"Kumar","year":"2015","journal-title":"J. Appl. Cryst."},{"key":"dv5002_bb45","doi-asserted-by":"crossref","first-page":"3064","DOI":"10.1002\/chem.201003407","volume":"17","author":"Massera","year":"2011","journal-title":"Chem. Eur. J."},{"key":"dv5002_bb46","doi-asserted-by":"crossref","first-page":"13520","DOI":"10.1039\/D0CC04999A","volume":"56","author":"McConville","year":"2020","journal-title":"Chem. Commun."},{"key":"dv5002_bb47","doi-asserted-by":"crossref","unstructured":"Moore, P. B. (2012). Visualizing the Invisible: Imaging Techniques for the Structural Biologist. Oxford University Press.","DOI":"10.1093\/acprof:osobl\/9780199767090.001.0001"},{"key":"dv5002_bb48","doi-asserted-by":"crossref","first-page":"240","DOI":"10.1107\/S0907444996012255","volume":"53","author":"Murshudov","year":"1997","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb49","unstructured":"National Academies of Sciences, Engineering and Medicine (2019). Reproducibility and Replicability in Science. Washington, DC: The National Academies Press."},{"key":"dv5002_bb50","doi-asserted-by":"crossref","first-page":"12086","DOI":"10.1002\/anie.201806399","volume":"57","author":"Nikolayenko","year":"2018","journal-title":"Angew. Chem. Int. Ed."},{"key":"dv5002_bb51","doi-asserted-by":"crossref","unstructured":"Oreskes, N. (2019). Why Trust Science?, p. 376. Princeton University Press.","DOI":"10.1515\/9780691189932"},{"key":"dv5002_bb52","unstructured":"Popper, K. (2002). The Logic of Scientific Discovery, 2nd ed. London: Routledge."},{"key":"dv5002_bb53","doi-asserted-by":"crossref","first-page":"8598","DOI":"10.1039\/c3ce90151c","volume":"15","author":"Ripmeester","year":"2013","journal-title":"CrystEngComm"},{"key":"dv5002_bb54","doi-asserted-by":"crossref","unstructured":"Serdyuk, I. N., Zaccai, N. R. & Zaccai, J. (2007). Methods in Molecular Biophysics: Structure, Dynamics, Function. Cambridge University Press.","DOI":"10.1017\/CBO9780511811166"},{"key":"dv5002_bb55","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1107\/S2056989019016244","volume":"76","author":"Spek","year":"2020","journal-title":"Acta Cryst. E"},{"key":"dv5002_bb56","doi-asserted-by":"crossref","first-page":"2500","DOI":"10.1107\/S139900471402118X","volume":"70","author":"Terwilliger","year":"2014","journal-title":"Acta Cryst. D"},{"key":"dv5002_bb57","doi-asserted-by":"crossref","first-page":"160018","DOI":"10.1038\/sdata.2016.18","volume":"3","author":"Wilkinson","year":"2016","journal-title":"Sci. Data"},{"key":"dv5002_bb58","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1107\/S0365110X50001129","volume":"3","author":"Wilson","year":"1950","journal-title":"Acta Cryst."}],"container-title":["Journal of Applied Crystallography"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/j\/issues\/2022\/05\/00\/dv5002\/dv5002.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/j\/issues\/2022\/05\/00\/dv5002\/dv5002.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T06:12:15Z","timestamp":1736748735000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S1600576722007208"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,24]]},"references-count":59,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2022,10]]}},"alternative-id":["S1600576722007208"],"URL":"https:\/\/doi.org\/10.1107\/s1600576722007208","relation":{},"ISSN":["1600-5767"],"issn-type":[{"value":"1600-5767","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,8,24]]},"assertion":[{"value":"Journal of Applied Crystallography","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/j"},"group":{"name":"general","label":"General"}},{"value":"teaching and education","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/j\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?dv5002","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"1 May 2022","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"12 July 2022","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"24 August 2022","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"\u00a9 2022 Helliwell and Massera","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}},{"value":"Creative Commons Attribution (CC-BY)","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}