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矢野 直峰*; 山田 太郎*; 細谷 孝明*; 大原 高志; 田中 伊知朗*; 新村 信雄*; 日下 勝弘*
Acta Crystallographica Section D; Structural Biology (Internet), 74(11), p.1041 - 1052, 2018/11
被引用回数：13 パーセンタイル：71.62(Biochemical Research Methods)STARGazer is a data processing software for neutron time-of-flight (TOF) single-crystal diffraction data collected by 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 both a data processing component and a data visualization component. This article describes the status of data processing software STARGazer and its data processing algorithms.
田代 孝二*; 日下 勝弘*; 細谷 孝明*; 大原 高志; 塙坂 真*; 吉澤 功徳*; 山元 博子*; 新村 信雄*; 田中 伊知朗*; 栗原 和男*; et al.
Macromolecules, 51(11), p.3911 - 3922, 2018/06
被引用回数：6 パーセンタイル：20.08(Polymer Science)The crystal structure of polydiacetylene giant single crystal has been analyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution. The neutron result tells the positions of atomic nuclei. As a result, the so-called bonded (or deformed) electron density, i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information. The present report is the first example of the application of X-N method to the synthetic polymer species.
矢野 直峰*; 山田 太郎*; 細谷 孝明*; 大原 高志; 田中 伊知朗*; 日下 勝弘*
Scientific Reports (Internet), 6, p.36628_1 - 36628_9, 2016/12
被引用回数：11 パーセンタイル：59.77(Multidisciplinary Sciences)We developed and employed a profile fitting method for the peak integration of neutron time-of-flight diffraction data collected by the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC) for protein ribonuclease A and alpha-thrombin single crystals. Gaussian convolved with two back-to-back exponentials was selected as the most suitable fitting function, and a profile fitting algorithm for the integration method was developed. It was clearly demonstrated that the profile fitting method provides more accurate integrated intensities and model structures than the summation integration method at higher resolution shells.
日下 勝弘*; 大原 高志; 山田 太郎*; 鬼柳 亮嗣
波紋, 25(2), p.171 - 178, 2015/00
Single crystal neutron diffractometer is a powerful tool to obtain the structure and magnetic information of various materials including the light elements. Two single crystal time-of-flight neutron diffractometers have been newly constructed at the Materials and Life Science Experimental Facility (MLF), J-PARC. One is IBARAKI biological crystal diffractometer called iBIX dedicated for structural biology and chemistry. The other is extreme environment single crystal diffractometer called SENJU for solid state physics and chemistry field. A brief introduction, specification of these diffractometers and examples of experimental results by using them are reported in this paper.
大原 高志
no journal, ,
近年、茨城県東海村に建設されたJ-PARCの物質・生命科学実験施設(MLF)は陽子加速器による核破砕反応を利用した大強度パルス中性子実験施設であり、2008年からiBIX、2012年からSENJUという2台の単結晶回折計がそれぞれ稼働を開始した。これらの回折計ではパルス中性子の特徴を利用したtime-of-flight (TOF) Laue法によって広い逆空間を一度にスキャンできるため、J-PARCの大強度中性子と相まって従来に比べて小さい0.5mm角程度の単結晶試料を用いた測定が現実的なビームタイムで可能となった。加えて、SENJUでは極低温(
4K)や磁場(7T)環境下での測定が可能であり、高温や高圧、電場といった様々な試料環境の整備も進めている。これにより、これまで結晶サイズの問題から測定を諦めざるを得なかった様々な機能性有機・有機金属結晶の単結晶中性子構造解析を、その機能が発現する環境下で実現できると期待される。
大原 高志
no journal, ,
Single-crystal neutron diffraction is one of the most fundamental and powerful techniques to determine the arrangement of light elements and magnetic moments in crystalline materials with high accuracy and reliability. Recently, two single crystal neutron diffractometers, iBIX and SENJU, were built at J-PARC/MLF. Although those two diffractometers use similar detectors and software, character is quite different. iBIX equips a gas-stream type cryostat as a sample environment device and suitable for protein crystals and unstable molecular crystals. On the other hand, SENJU has a vacuum sample chamber for low-background measurements of small single crystal and various types of sample environment devices.
