Application of profile fitting method to neutron time-of-flight protein single crystal diffraction data collected at the iBIX

被引：12
|
作者：
Yano, Naomine [1 ]
Yamada, Taro [1 ]
Hosoya, Takaaki [1 ,2 ]
Ohhara, Takashi [3 ]
Tanaka, Ichiro [1 ,2 ]
Kusaka, Katsuhiro [1 ]
机构：
[1] Ibaraki Univ, Frontier Res Ctr Appl Atom Sci, 162-1 Shirakata, Tokai, Ibaraki 3191106, Japan
[2] Ibaraki Univ, Coll Engn, 4-12-1 Nakanarusawa, Hitachi, Ibaraki 3168511, Japan
[3] Japan Atom Energy Agcy, J PARC Ctr, Neutron Sci Sect, 2-4 Shirakata Shirane, Tokai, Ibaraki 3191195, Japan
来源：
SCIENTIFIC REPORTS | 2016年 / 6卷
关键词：
X-RAY-DIFFRACTION; SPALLATION NEUTRONS; RIETVELD REFINEMENT; SOURCE [!text type='JS']JS[!/text]NS; DIFFRACTOMETER; CRYSTALLOGRAPHY; CONVOLUTION; PERFORMANCE; PROTONATION; MECHANISM;
D O I：
10.1038/srep36628
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
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. In order to determine proper fitting functions, four asymmetric functions were evaluated using strong intensity peaks. A 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. The intensity and structure refinement data statistics of the profile fitting method were compared to those of the summation integration method. 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. The integration component with the profile fitting method has already been implemented in the iBIX data processing software STARGazer and its user manual has been prepared.
引用
收藏
页数：9
相关论文
共 50 条
  • [21] STRUCTURAL CHANGES IN SINGLE CRYSTALS BY TIME-OF-FLIGHT NEUTRON LAUE DIFFRACTION
    Wilson, C. C.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1996, 52 : C442 - C442
  • [22] Application of the neutron time-of-flight technique for real-time diffraction studies
    Balagurov, A.M., 1600, (24):
  • [23] A system of detection and data acquisition for time-of-flight neutron diffraction setups
    V. N. Marin
    S. I. Potashev
    D. N. Trunov
    A. S. Potashev
    S. N. Aksenov
    A. A. Afonin
    V. S. Litvin
    A. A. Alexeev
    A. S. Kononykhin
    R. A. Sadykov
    Instruments and Experimental Techniques, 2014, 57 : 684 - 687
  • [24] A single-crystal time-of-flight neutron diffractometer at a spallation neutron source
    Takahashi, Miwako
    Ohshima, Ken-ichi
    Arai, Masatoshi
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2007, 40 : 799 - 807
  • [25] A system of detection and data acquisition for time-of-flight neutron diffraction setups
    Marin, V. N.
    Potashev, S. I.
    Trunov, D. N.
    Potashev, A. S.
    Aksenov, S. N.
    Afonin, A. A.
    Litvin, V. S.
    Alexeev, A. A.
    Kononykhin, A. S.
    Sadykov, R. A.
    INSTRUMENTS AND EXPERIMENTAL TECHNIQUES, 2014, 57 (06) : 684 - 687
  • [26] Correction for thermal diffuse scattering in single-crystal time-of-flight neutron diffraction: first applications
    Jauch, W
    Peters, J
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2001, 34 : 493 - 495
  • [27] Profile-fitting treatment of single-crystal diffraction data
    Pavese, A
    Artioli, G
    ACTA CRYSTALLOGRAPHICA SECTION A, 1996, 52 : 890 - 897
  • [28] MONITORING PHASE-TRANSITIONS USING A SINGLE DATA FRAME IN NEUTRON TIME-OF-FLIGHT LAUE DIFFRACTION
    WILSON, CC
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1995, 28 : 7 - 13
  • [29] Time-of-flight neutron diffraction study of bovine γ-chymotrypsin at the Protein Crystallography Station
    Lazar, Louis M.
    Fisher, S. Zoe
    Moulin, Aaron G.
    Kovalevsky, Andrey
    Novak, Walter R. P.
    Langan, Paul
    Petsko, Gregory A.
    Ringe, Dagmar
    ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, 2011, 67 : 587 - 590
  • [30] The evolution of hydrogen atom parameters under changing external conditions by time-of-flight single crystal neutron diffraction
    Department of Chemistry, WestCHEM Research School, University of Glasgow, Glasgow G12 8QQ, United Kingdom
    Crystallogr Rev, 2007, 2 (143-198):
12345