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

Yano, Naomine*; Yamada, Taro*; Hosoya, Takaaki*; Ohara, Takashi   ; Tanaka, Ichiro*; Kusaka, Katsuhiro*

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.

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