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Ibaraki University Academic Repository
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Bibliographic Record
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- Material Type
- 規格・テクニカルリポート類
- Author/Editor
- 日下,, 勝弘KUSAKA,, KATSUHIRO
- Author Heading
- Publication, Distribution, etc.
- Publication Date
- 2016-06-03
- Publication Date (W3CDTF)
- 2016
- Alternative Title
- Trailblzing visualization of proton transfer by neutron structure analysis
- Target Audience
- 一般
- Note (General)
- 出版タイプ： VoRapplication/pdftext/plain研究報告書研究成果の概要（和文）：本研究では中性子構造解析において、水素情報を劣化なく最大限に引き出すデータ処理法を確立することで、これまでに類を見ない先駆的なプロトン情報の獲得を目指した。積分精度を向上する新たな手法として最適化ビンの適応と積分領域最適法の開発に成功した。また、実際に茨城県生命物質構造解析装置を用いて、中性子構造解析データを測定し、開発した手法を適応した。従来法と比べて、統計精度、構造モデルの信頼度に向上がみられ、開発した手法が有用であることを実証した。さらに解析結果から、タンパク質の活性部位におけるプロトン化状態と反応に寄与しうる新たな水の存在を観測することに成功し、新たな反応機構モデルを提唱するに至った。 研究成果の概要（英文）：In this study, I developed new data reduction method in order to obtain unique and trailblazing information of proton positions in protein structures. I have succeeded two integration method (optimization method of TOF binning and optimization method of 3-dimensional region of diffraction spot for the improvement of accuracy of the TOF diffraction data. I tried to apply these method to the TOF diffraction data set measured by IBARAKI biological crystal diffractometer. In comparison to the results by old method, data statistic and reliability of the structure model were improved. It was demonstrated that these method was useful. From the result of the structure analysis with the data obtained by new method, I could observed protonation states of active site and a water molecule with D atom which is hydrogen bonded to active site. It is assumed that the water contribute to reaction mechanism.