Reconstruction Of Three-Dimensional Structures Of A Protein With Software Enma And Emc Algorithm: A Simulation For Xfel-Cxdi Experiment

Coherent X-ray diffraction imaging (CXDI) experiments enable us to visualize the structures of non-crystalline particles with micrometer to sub-micrometer dimensions. Using the X-ray free-electron laser (XFEL), two-dimensional diffraction patterns are collected in the diffraction-before-destruction scheme. To reconstruct three-dimensional electron density maps of a particle, it is necessary to classify the diffraction patterns in terms of structural polymorphism before the reconstruction. Here, we performed a simulation for XFEL-CXDI experiment of a protein predominantly adopting two states. After classifying the data using the custom-made software “ENMA” [1] in which the manifold theory is implemented, we successfully reconstructed the three-dimensional electron density maps of the states using the EMC algorithm [2].[1] T. Yoshidome, T. Oroguchi, M. Nakasako, and M. Ikeguchi, Phys. Rev. E 92, 032710 (2015).[2] N.-T. Duane Loh and V. Elser, Phys. Rev. E 80, 026705 (2009).