@article{29ab263f228d4b889e98eea59b297594,
title = "Refinement for single-nanoparticle structure determination from low-quality single-shot coherent diffraction data",
abstract = "With the emergence of X-ray free-electron lasers, it is possible to investigate the structure of nanoscale samples by employing coherent diffractive imaging in the X-ray spectral regime. In this work, we developed a refinement method for structure reconstruction applicable to low-quality coherent diffraction data. The method is based on the gradient search method and considers the missing region of a diffraction pattern and the small number of detected photons. We introduced an initial estimate of the structure in the method to improve the convergence. The present method is applied to an experimental diffraction pattern of an Xe cluster obtained in an X-ray scattering experiment at the SPring-8 Angstrom Compact free-electron LAser (SACLA) facility. It is found that the electron density is successfully reconstructed from the diffraction pattern with a large missing region, with a good initial estimate of the structure. The diffraction pattern calculated from the reconstructed electron density reproduced the observed diffraction pattern well, including the characteristic intensity modulation in each ring. Our refinement method enables structure reconstruction from diffraction patterns under difficulties such as missing areas and low diffraction intensity, and it is potentially applicable to the structure determination of samples that have low scattering power.",
keywords = "XFELs, clusters, coherent diffractive imaging, computation, electron density, phase problem, single particles, structure reconstruction",
author = "Toshiyuki Nishiyama and Akinobu Niozu and Christoph Bostedt and Ferguson, {Ken R.} and Yuhiro Sato and Christopher Hutchison and Kiyonobu Nagaya and Hironobu Fukuzawa and Koji Motomura and Wada, {Shin Ichi} and Tsukasa Sakai and Kenji Matsunami and Kazuhiro Matsuda and Tetsuya Tachibana and Yuta Ito and Weiqing Xu and Subhendu Mondal and Takayuki Umemoto and Christophe Nicolas and Catalin Miron and Takashi Kameshima and Yasumasa Joti and Kensuke Tono and Takaki Hatsui and Makina Yabashi and Kiyoshi Ueda",
note = "Funding Information: The XFEL experiments were performed at beamline 3 of the SPring-8 Angstrom Compact Free-Electron Laser (SACLA) with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) and the program review committee (2014A8038). This study was supported by the X-ray Free-Electron Laser Utilization Research Project and the X-ray Free-Electron Laser Priority Strategy Program of the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), by the Japan Society for the Promotion of Science (JSPS), by the Proposal Program of SACLA Experimental Instruments of RIKEN, by the IMRAM project, and by the Cooperative Research Program, the Research Program for Next Generation Young Scientists of {\textquoteleft}Network Joint Research Center for Materials and Devices: Dynamic Alliance for Open Innovation Bridging Human, Environment and Materials{\textquoteright} and the National Nature Science Foundation of China (Grant No. 11604003). CB and KRF acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through SLAC National Accelerator Laboratory and Argonne National Laboratory. Publisher Copyright: {\textcopyright} 2020 International Union of Crystallography. All rights reserved.",
year = "2020",
month = jan,
day = "1",
doi = "10.1107/S2052252519014222",
language = "English",
volume = "7",
pages = "10--17",
journal = "IUCrJ",
issn = "2052-2525",
publisher = "International Union of Crystallography",
}