Structural study of hydration water molecules in protein crystals by coupled use of neutron and X-ray structure analysis

• Project/Area Number: 21700329
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Bioinformatics/Life informatics
• Research Institution: Japan Atomic Energy Agency
• Principal Investigator: OHHARA Takashi Japan Atomic Energy Agency, 量子ビーム応用研究部門, 研究員 (60391249)
• Project Period (FY): 2009 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000); Fiscal Year 2010: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000); Fiscal Year 2009: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
• Keywords: バイオインフォマティックス / 中性子構造解析 / 量子ビーム / タンパク質水和水 / 不凍タンパク質

Research Abstract

The author developed an efficient method to determine the structure of hydration water molecules in protein crystals without arbitrariness by coupled use of single crystal neutron and X-ray structure analysis. In addition, the author successfully clarified the role of hydration water molecules for the anti-freeze activity of an anti-freeze protein by a mutation study and coupled use of neutron and X-ray structure analysis.

Research Products

• [Journal Article] Structural Study of Hydrogen and Hydration by the IBARAKI Biological Crystal Diffractometer (iBIX)/Industrial Use (2011)
  • Author(s): I.Tanaka, T.Ohhara
  • Journal Title: Radioisotopes Vol.60 Pages: 89-97
  • NAID: 10027807561
  • Peer Reviewed
• [Journal Article] Structural Study of Hydrogen and Hydration by the IBARAKI Biological Crystal Diffractometer (iBIX)/Industrial Use (2011)
  • Author(s): I.Tanaka, T.Ohhara, et al.
  • Journal Title: Radioisotopes Volume: 60 Pages: 89-97
  • NAID: 10027807561
  • Peer Reviewed
• [Journal Article] Neutron structure analysis using the IBARAKI biological crystal diffractometer (iBIX) at J-PARC (2010)
  • Author(s): Tanaka, T.Ohhara
  • Journal Title: Acta Crystallogr. D Biol.Crystallogr. Vol.66 Pages: 1194-1197
  • Peer Reviewed
• [Journal Article] Towards investigation of the inhibitor-recognition mechanisms of drug-target proteins by neutron crystallography (2010)
  • Author(s): R.Kuroki, T.Ohhara
  • Journal Title: Acta Crystallogra. D Biol.Crystallogr. Vol.66 Pages: 1126-1130
  • Peer Reviewed
• [Journal Article] Beginning of use of a new biological neutron diffractometer (iBIX) in J-PARC (2010)
  • Author(s): Tanaka, T.Ohhara
  • Journal Title: Yakugaku Zasshi vol.130 Pages: 665-670
  • Peer Reviewed
• [Journal Article] Collaborative use of neutron and X-ray for determination of drug target proteins (2010)
  • Author(s): R.Kuroki, T.Ohhara
  • Journal Title: Yakugaku Zasshi vol.130 Pages: 657-664
  • NAID: 130000259451
  • Peer Reviewed
• [Journal Article] Anomalous Water Molecules and Mechanistic Effects of Water Nanotube Clusters Confined to Molecular Porous Crystals (2010)
  • Author(s): M.Tadokoro, T.Ohhara
  • Journal Title: J.Phys.Chem.B vol.114 Pages: 2091-2099
  • Peer Reviewed
• [Journal Article] 化学における単結晶中性子構造解析 (2010)
  • Author(s): 細谷孝明、大原高志
  • Journal Title: Radioisotopes vol.59 Pages: 279-287
  • NAID: 10026244796
  • Peer Reviewed
• [Journal Article] Neutron structure analysis using the IBARAKI biological crystal diffractometer (iBIX) at J-PARC. (2010)
  • Author(s): I.Tanaka, T.Ohhara, et.al.
  • Journal Title: Acta Crystallogr.D Biol.Crystallogr. Volume: 66 Pages: 1194-1197
  • Peer Reviewed
• [Journal Article] Towards investigation of the inhibitor-recognition mechanisms of drug-target proteins by neutron crystallography. (2010)
  • Author(s): R.Kuroki, T.Ohhara, et al.
  • Journal Title: Acta Crystallogr.D Biol.Crystallogr. Volume: 66 Pages: 1126-1130
  • Peer Reviewed
• [Journal Article] Beginning of use of a new biological neutron diffractometer (iBIX) in J-PARC (2010)
  • Author(s): I.Tanaka, T.Ohhara, et al.
  • Journal Title: Yakugaku Zasshi Volume: 130 Pages: 665-670
  • Peer Reviewed
• [Journal Article] Collaborative use of neutron and X-ray for determination of drug target proteins (2010)
  • Author(s): R.Kuroki, T.Ohhara, et al.
  • Journal Title: Yakugaku Zasshi Volume: 130 Pages: 657-664
  • NAID: 130000259451
  • Peer Reviewed
• [Journal Article] Anomalous Water Molecules and Mechanistic Effects of Water Nanotube Clusters Confined to Molecular Porous Crystals (2010)
  • Author(s): M.Tadokoro, T.Ohhara, et al.
  • Journal Title: J.Phys.Chem.B 114 Pages: 2091-2099
  • Peer Reviewed
• [Journal Article] 化学における単結晶中性子構造解析 (2010)
  • Author(s): 細谷孝明、大原高志
  • Journal Title: RADIOISOTOPES 59 Pages: 279-287
  • NAID: 10026244796
  • Peer Reviewed
• [Journal Article] Combined high-resolution neutron and X-ray analysis of inhibited elastase confirms the active-site oxyanion hole but rules against a low-barrier hydrogen bond (2009)
  • Author(s): T.Tamada, T.Ohhara
  • Journal Title: J.Am.Chem.Soc. vol.131 Pages: 11033-11040
  • Peer Reviewed
• [Journal Article] Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography (2009)
  • Author(s): M.Adachi, T.Ohhara
  • Journal Title: Proc.Natl.Acad.Sci.U.S.A. vol.106 Pages: 4641-4646
  • Peer Reviewed
• [Journal Article] Combined high-resolution neutron and X-ray analysis of inhibited elastase confirms the active-site oxyanion hole but rules against a low-barrier hydrogen bond (2009)
  • Author(s): T.Tamada, T.Ohhara, et al.
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 11033-11040
  • Peer Reviewed
• [Journal Article] Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography (2009)
  • Author(s): M.Adachi, T.Ohhara, et al.
  • Journal Title: Proc.Natl.Acad.Sci.U.S.A. 106 Pages: 4641-4646
  • Peer Reviewed
• [Presentation] 中性子構造解析を用いた不凍タンパク質の作用機構解明 (2011)
  • Author(s): 大原高志
  • Organizer: JRR-3改造20周年記念シンポジウム
  • Place of Presentation: 日本未来館(東京都)
  • Year and Date: 2011-02-28
• [Presentation] 中性子で不凍タンパク質の構造と機能に迫る (2011)
  • Author(s): 大原高志
  • Organizer: 量子ビーム生命科学応用研究シンポジウム
  • Place of Presentation: TKP代々木ビジネスセンター(東京都)(招待講演)
  • Year and Date: 2011-01-21
• [Presentation] 不凍タンパク質の構造解析 (2011)
  • Author(s): 大原高志
  • Organizer: 第2回MLFシンポジウム
  • Place of Presentation: 高エネルギー加速器研究機構(茨城県つくば市)(招待講演)
  • Year and Date: 2011-01-17
• [Presentation] 単結晶回折計SENJUにおけるソフトウェアの開発 (2010)
  • Author(s): 大原高志, 他10名
  • Organizer: 平成22年度日本中性子科学会年会
  • Place of Presentation: 東北大学(仙台市)
  • Year and Date: 2010-12-09
• [Presentation] 変異導入と結晶構造解析によるナガナジ由来不凍タンパク質の抗凍結機能の解析 (2010)
  • Author(s): 大原高志, 他7名
  • Organizer: 平成22年度日本結晶学会
  • Place of Presentation: 大阪大学(大阪府吹田市)
  • Year and Date: 2010-12-03
• [Presentation] 変異導入と結晶構造解析によるナガガジ由来不凍タンパク質の抗凍結機構の解析 (2010)
  • Author(s): 大原高志
  • Organizer: 平成22年度日本結晶学会年会
  • Place of Presentation: 大阪大学コンベンションセンター(大阪府吹田市)
  • Year and Date: 2010-12-03
• [Presentation] Data processing software for a new TOF single crystal neutron diffractometer "iBIX" at J-PARC (2010)
  • Author(s): T.Ohhara, 他12名
  • Organizer: 10th Conference of the Asian Crystallographic Association (AsCA'10)
  • Place of Presentation: Busan(Korea).
  • Year and Date: 2010-11-02
• [Presentation] Data processing software for a new TOF single crystal neutron diffractometer "iBIX" at J-PARC (2010)
  • Author(s): T.Ohhara
  • Organizer: 10^<th> Conference of the Asian Crystallographic Association (AsCA'10)
  • Place of Presentation: Busan (Korea)
  • Year and Date: 2010-11-02
• [Presentation] 不凍タンパク質の構造解析 (2010)
  • Author(s): 大原高志
  • Organizer: 茨城県中性子利用促進研究会 生命物質構造解析研究会 合同研究会
  • Place of Presentation: 東京国際フォーラム(東京都)(招待講演)
  • Year and Date: 2010-10-01
• [Presentation] 変異導入とX線結晶構造解析によるナガガジ由来不凍タンパク質の抗凍結機構の解析 (2010)
  • Author(s): 大原高志, 他7名
  • Organizer: 第10回日本蛋白質科学会年会
  • Place of Presentation: 札幌コンベンションセンター(札幌市)
  • Year and Date: 2010-06-17
• [Presentation] 茨城県生命物質構造解析装置(iBIX)の概要について (2010)
  • Author(s): 大原高志
  • Organizer: 平成22年度第1回生命物質構造解析研究会
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県東海村)(招待講演)
  • Year and Date: 2010-05-26
• [Presentation] 茨城県生命物質構造解析装置(iBIX)におけるデータ処理ソフトの開発 (2010)
  • Author(s): 大原高志
  • Organizer: 第1回MLFシンポジウム
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県東海村)(招待講演)
  • Year and Date: 2010-03-30
• [Presentation] 茨城県生命物質構造解析装置(iBIX)におけるデータ処理ソフトの開発 (2010)
  • Author(s): 大原高志
  • Organizer: 第1回MLFシンポジウム
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県)
  • Year and Date: 2010-03-30
• [Presentation] 茨城県生命物質構造解析装置(iBIX)の概要について (2010)
  • Author(s): 大原高志
  • Organizer: 茨城県中性子利用促進研究会 平成21年第2回生命物質構造解析研究会
  • Place of Presentation: テクノ交流会館リコッティー(茨城県)
  • Year and Date: 2010-03-25
• [Presentation] 茨城県生命物質構造解析装置iBIXの現状と展望 (2010)
  • Author(s): 大原高志
  • Organizer: 茨城県中性子利用促進研究会シンポジウム「中性子回折による物質構造研究の新展開」
  • Place of Presentation: キャンパスイノベーションセンター東京(東京都)
  • Year and Date: 2010-03-23
• [Presentation] Development of data reduction software for iBIX (2010)
  • Author(s): 大原高志
  • Organizer: 中性子構造生物学研究会
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県)
  • Year and Date: 2010-01-26
• [Presentation] iBIXにおけるデータ処理ソフトの開発と標準試料の構造精密化 (2009)
  • Author(s): 大原高志, 他8名
  • Organizer: 第9回日本中性子科学会年会
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県東海村)
  • Year and Date: 2009-12-10
• [Presentation] iBIXにおけるデータ処理ソフトの開発と標準試料の構造精密化 (2009)
  • Author(s): 大原高志
  • Organizer: 第9回日本中性子科学会年会
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県)
  • Year and Date: 2009-12-10
• [Presentation] ナガガジ由来不凍タンパク質の結晶化と単結晶中性子回折測定 (2009)
  • Author(s): 大原高志, 他6名
  • Organizer: 第9回日本蛋白質科学会年会
  • Place of Presentation: 熊本全日空ホテルニュースカイ(熊本県熊本市)
  • Year and Date: 2009-05-21
• [Presentation] ナガガジ由来不凍タンパク質の結晶化と単結晶中性子回折測定 (2009)
  • Author(s): 大原高志
  • Organizer: 第9回日本蛋白質科学会年会
  • Place of Presentation: 熊本全日空ホテルニュースカイ(熊本県)
  • Year and Date: 2009-05-21
• [Remarks]
  • URL: http://www.jaea.go.jp/02/kihu/researcher/voice01/index.html