title: Application of profile fitting method to neutron time-of-flight protein single crystal diffraction data collected at the iBIX.
abstract: 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 α-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.
authors.affiliation: Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.
authors.forename: Naomine
authors.initials: N
authors.lastname: Yano
authors.affiliation: Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.
authors.forename: Taro
authors.initials: T
authors.lastname: Yamada
authors.affiliation: Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.|College of Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi, Ibaraki, 316-8511, Japan.
authors.forename: Takaaki
authors.initials: T
authors.lastname: Hosoya
authors.affiliation: Neutron Science Section, J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Ibaraki 319-1195, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Ohhara
authors.affiliation: Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.|College of Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi, Ibaraki, 316-8511, Japan.
authors.forename: Ichiro
authors.initials: I
authors.lastname: Tanaka
authors.affiliation: Frontier Research Center for Applied Atomic Sciences, Ibaraki University, 162-1 Shirakata, Tokai, Ibaraki 319-1106, Japan.
authors.forename: Katsuhiro
authors.initials: K
authors.lastname: Kusaka
mesh_terms: D000818:Animals; D002417:Cattle; D008958:Models, Molecular; D033363:Neutron Diffraction / Q000379:methods*; D012259:Ribonuclease, Pancreatic / Q000737:chemistry*; D053838:Scattering, Small Angle; D013917:Thrombin / Q000737:chemistry*
chemical_list: D012259:Ribonuclease, Pancreatic; D013917:Thrombin