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Report No.

Development of a computational method for single-molecule X-ray structure determination

Tokuhisa, Atsushi; Ishida, Hisashi; Matsumoto, Atsushi; Kono, Hidetoshi; Go, Nobuhiro

In the present, the determination of biomolecular structures is mainly on the basis of the Braggs law, where the crystallization of the sample is inevitable. However, only a part of biomolecules can be crystallized. A promising 3D structure determination method without crystallization is proposed just using single-molecule sample with X-ray free electron lasers which are under construction in Europe, USA and Japan. Our final goal is to develop computational method for single-molecule X-ray structure determination. At this meeting, I will report on the outline of our method to construct a 3D structure from the speckle patterns, considering the molecular orientation and the influence of thermal fluctuation.



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