addenda and errata
Re-refinement of 4g4a: room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO
aSchool of Chemistry, Faculty of Engineering and Physical Sciences, University of Manchester, Brunswick Street, Manchester M13 9PL, England, and bCrystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Faculty of Science, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands
*Correspondence e-mail: john.helliwell@manchester.ac.uk
A re-refinement of 4g4a , the room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO is published as an addendum to Tanley et al. [(2012), Acta Cryst. F68, 1300–1306] . This example illustrates the benefits of sharing raw diffraction images, as well as structure factors and molecular coordinates, as the diffraction resolution of the study is now much improved at 1.70 Å.
Keywords: improved diffraction resolution; raw diffraction images.; re-refinement; cisplatin; histidine; addendum.
PDB reference: re-refinement of 4g4a, 5hll
We have re-refined our previously published room temperature 4g4a ; Tanley et al., 2012) at a resolution of 1.7 Å. This structure was originally refined by us at 2.4 Å resolution and subsequently re-refined by Shabalin et al. (2015) to 2.0 Å resolution. Both studies extended the diffraction resolution by reprocessing subsets of the same data set's raw diffraction images [originally held at Utrecht University; Tanley et al. (2013) and which are now accessible at the University of Manchester (Tanley & Helliwell, 2015)]. Shabalin et al. (2015) (PDB code 4yen ) interpreted the platinum coordination spheres as [PtCl3His15] for the platinum ion (Ptδ) coordinated to Nδ of His15 and [PtCl2His15Arg14] for the second platinum ion (Pt∊) bound to His15-N∊. A re-refinement of 4g4a at the extended resolution of 1.7 Å presented here gives improved clarity, and a small spread of B factors, of the Pt ligand assignments which are [PtClNH3NH3His15] for Ptδ, and [PtClNH3His15Arg14] for Pt∊; see Fig. 1. Details are provided in the Supporting Information.
of cisplatin binding to hen egg lysozyme (PDB entryThe following references are cited in the Supporting Information for this article: Afonine et al. (2012); Casini et al. (2007); Diederichs & Karplus (2013); Joosten et al. (2014); Murshudov et al. (1997); Schreurs et al. (2010); Tanley, Schreurs, Kroon-Batenburg, Meredith et al. (2012); Tanley et al. (2015).
Supporting information
PDB reference: re-refinement of 4g4a, 5hll
Supporting Information. DOI: 10.1107/S2053230X16000856/no5101sup1.pdf
Acknowledgements
We thank Shabalin et al. (2015) for their valuable critique and to which we responded (Tanley et al., 2015). SWMT was funded under an EPSRC PhD Research Studentship at the School of Chemistry, University of Manchester.
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