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Review
. 2017 Oct 6;4(Pt 6):714-722.
doi: 10.1107/S2052252517013690. eCollection 2017 Nov 1.

The science is in the data

John R Helliwell  1 , Brian McMahon  2 , J Mitchell Guss  3 , Loes M J Kroon-Batenburg  4
Affiliations
Review

The science is in the data

John R Helliwell et al. IUCrJ. .

Abstract

Understanding published research results should be through one's own eyes and include the opportunity to work with raw diffraction data to check the various decisions made in the analyses by the original authors. Today, preserving raw diffraction data is technically and organizationally viable at a growing number of data archives, both centralized and distributed, which are empowered to register data sets and obtain a preservation descriptor, typically a 'digital object identifier'. This introduces an important role of preserving raw data, namely understanding where we fail in or could improve our analyses. Individual science area case studies in crystallography are provided.

Keywords: crystallographic science case studies; education; open science; raw diffraction data; sharing raw data and its reuse.

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Figures

Figure 1
Figure 1
The wwPDB Deposition and Annotation System (Young et al., 2017 ▸) now allows depositors to identify the location (doi) of their related experimental data set and its supporting metadata. Figure kindly provided by the RCSB Protein Data Bank and reproduced here with permission.
Figure 2
Figure 2
The revised crystal structure of trans-resveratrol involved a doubling of one of the unit-cell dimensions. There were weaker interleaving layer lines that were missed in the original analysis and the correct unit cell was established in the re-analysis. For details, see the text. Reproduced with the permission of the authors (Zarychta et al., 2016 ▸) and the journal Bioorganic and Medicinal Chemistry Letters.
Figure 3
Figure 3
An example from the ICDD: (a) the high-quality powder diffraction data of the crystal structure of trandolapril (University College London) held in the PDF; (b) the crystal structure of trandolapril. Reproduced with the permission of Reid et al. (2016 ▸) and the journal Powder Diffraction.
Figure 4
Figure 4
An example of the benefits of raw diffraction data sharing in macromolecular crystallography: avoiding the conversion of carboplatin to cisplatin at a high concentration of sodium chloride. (a) The partially converted carboplatin (Tanley, Diederichs et al., 2013 ▸) and (b) alternative crystallization conditions led to the best study yet of carboplatin binding to histidine (Tanley et al., 2014 ▸). Reproduced with the permission of the IUCr.
See this image and copyright information in PMC

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