Molecular size dependence on achievable resolution from XFEL single-particle 3D reconstruction

Miki Nakano; Osamu Miyashita; Florence Tama

doi:10.1063/4.0000175

Molecular size dependence on achievable resolution from XFEL single-particle 3D reconstruction

Struct Dyn. 2023 Mar 17;10(2):024101. doi: 10.1063/4.0000175. eCollection 2023 Mar.

Authors

Miki Nakano¹, Osamu Miyashita¹, Florence Tama

Affiliation

¹ RIKEN Center for Computational Science, 6-7-1, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.

Abstract

Single-particle analysis using x-ray free-electron lasers (XFELs) is a novel method for obtaining structural information of samples in a state close to nature. In particular, it is suitable for observing the inner structure of large biomolecules by taking advantage of the high transmittance of x-rays. However, systematic studies on the resolution achievable for large molecules are lacking. In this study, the molecular size dependence of the resolution of a three-dimensional (3D) structure resulting from XFEL single-particle reconstruction is evaluated using synthetic data. Evidently, 3D structures of larger molecules can be restored with higher detail (defined relative to the molecular sizes) than smaller ones; however, reconstruction with high absolute resolution (defined in nm^-1) is challenging. Our results provide useful information for the experimental design of 3D structure reconstruction using coherent x-ray diffraction patterns of single-particles.