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Report No.

Theoretical approach for solving 3D structures of biomolecules with single-molecule X-ray diffraction patterns

Tokuhisa, Atsushi; Taka, Junichiro; Moribayashi, Kengo; Otobe, Tomohito; Kai, Takeshi   ; Nakamura, Tatsufumi; Fukuda, Yuji; Kono, Hidetoshi; Go, Nobuhiro

A promising tool for 3D-structural determination from a single-molecule without crystallized is X-ray free electron lasers (XFELs), which are now under construction in Europe, USA and Japan, independently. Our final goal is to develop a computational method for the determination of single-molecule 3D-strucures and to suggest feasible parameters of the target molecule and the XFEL device. When a molecule is irradiated by a coherent X-ray pulse with an ultrashort duration time and an extremely high intensity, a continuous diffraction pattern (2D speckle pattern) is observed. It is necessary to collect many 2D speckle patterns from different orientations of the molecule to obtain information sufficient for the structure determination. In the meeting, we present our strategy for determining 3D structures of biomolecules and suggest some critical parameters of the XFEL device and the target molecules required for realizing the 3D structure determination.



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