Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals.

Simon W M Tanley,John R Helliwell,Loes M J Kroon-Batenburg,Antoine M M Schreurs

doi:10.1107/s0021889812044172

Simon W M Tanley, John R Helliwell + Show 2 more

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https://doi.org/10.1107/s0021889812044172

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Abstract

The International Union of Crystallography has for many years been advocating archiving of raw data to accompany structural papers. Recently, it initiated the formation of the Diffraction Data Deposition Working Group with the aim of developing standards for the representation of these data. A means of studying this issue is to submit exemplar publications with associated raw data and metadata. A recent study on the effects of dimethyl sulfoxide on the binding of cisplatin and carboplatin to histidine in 11 different lysozyme crystals from two diffractometers led to an investigation of the possible effects of the equipment and X-ray diffraction data processing software on the calculated occupancies and B factors of the bound Pt compounds. 35.3 Gb of data were transferred from Manchester to Utrecht to be processed with EVAL. A systematic comparison shows that the largest differences in the occupancies and B factors of the bound Pt compounds are due to the software, but the equipment also has a noticeable effect. A detailed description of and discussion on the availability of metadata is given. By making these raw diffraction data sets available via a local depository, it is possible for the diffraction community to make their own evaluation as they may wish.

Highlights

There is increasing interest in depositing or archiving raw data of scattering experiments with publication of structural papers
Each sequence of X-ray diffraction data images was processed with three different packages, namely the equipment’s software [either d*Trek (Pflugrath, 1999) or PROTEUM2 (Bruker, 2006)], Mosflm (Leslie, 1999) [using SCALA (Evans, 2006) for scaling] and EVAL [using SADABS (Sheldrick, 1996) for scaling]
In the Bruker header we found a gain value of 3.83 analogueto-digital units (ADU) per photon

Summary

Introduction

There is increasing interest in depositing or archiving raw data of scattering experiments with publication of structural papers. This interest in archiving raw data is common to all scientific fields, as highlighted in the ICSU SSCID Report (2011). Detailed consideration is being given to the benefits, and extra costs, of extending the data archiving paradigm to include raw data such as diffraction data images. Reasons for archiving raw data include to improve the record of science, to ensure the reproducibility and allow detailed checks of scientific data, to safeguard against fraud, and to allow reanalysis with future improved techniques. The digital object identifier for each data set underpinning a published paper at

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