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.
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收藏
页数：9
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