Abstract
The STARGazer data-processing software is used for neutron time-of-flight (TOF) single-crystal diffraction data collected using the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC). This software creates hkl intensity data from three-dimensional (x, y, TOF) diffraction data. STARGazer is composed of a data-processing component and a data-visualization component. The former is used to calculate the hkl intensity data. The latter displays the three-dimensional diffraction data with searched or predicted peak positions and is used to determine and confirm integration regions. STARGazer has been developed to make it easier to use and to obtain more accurate intensity data. For example, a profile-fitting method for peak integration was developed and the data statistics were improved. STARGazer and its manual, containing installation and data-processing components, have been prepared and provided to iBIX users. This article describes the status of the STARGazer data-processing software and its data-processing algorithms.
Highlights
Hydrogen is one of the main atoms that proteins are composed of, and it plays an important role in protein function and structure
IBIX, which is installed on beamline BL03 at the Materials and Life Science Experimental Facility (MLF; Nakajima et al, 2017) at Japan Proton Accelerator Research Complex (J-PARC), is a neutron TOF single-crystal diffractometer that is mainly utilized for elucidating the hydrogen, protonation and hydration structures of biological macromolecules in various life processes (Yokoyama et al, 2012, 2015; Ogo et al, 2013; Unno et al, 2015; Nakamura et al, 2015)
Discussion iBIX has been available for user experiments since the end of 2008
Summary
Hydrogen is one of the main atoms that proteins are composed of, and it plays an important role in protein function and structure. IBIX, which is installed on beamline BL03 at the Materials and Life Science Experimental Facility (MLF; Nakajima et al, 2017) at J-PARC, is a neutron TOF single-crystal diffractometer that is mainly utilized for elucidating the hydrogen, protonation and hydration structures of biological macromolecules in various life processes (Yokoyama et al, 2012, 2015; Ogo et al, 2013; Unno et al, 2015; Nakamura et al, 2015) It possesses 30 globally placed time-resolved scintillator area detectors (Hosoya et al, 2009), each with active areas of 133 Â 133 mm (256 Â 256 pixels), a three-axis goniometer with !, and ’ axes, and a cryonozzle to inject nitrogen and helium cold gas streams for low-temperature measurements (Fig. 1). The status of the STARGazer data-processing software and its data-processing algorithms are described
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