TY - JOUR
T1 - Merging single-shot XFEL diffraction data from inorganic nanoparticles
T2 - A new approach to size and orientation determination
AU - Li, Xuanxuan
AU - Spence, John
AU - Hogue, Brenda
AU - Liu, Haiguang
N1 - Funding Information:
The authors are grateful to Professor I. Schlichting and Dr S. Kassemeyer for discussions and preliminary data analysis. The comments from the anonymous reviewers are appreciated. Arizona State University investigators were funded by the US National Science Foundation (NSF) BioXFEL Center STC. Part of this research was carried out at the LCLS, SLAC National Accelerator Laboratory, which is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. J. Spence, B. Hogue and H. Liu initiated the project, and the beamtime was awarded to B. Hogue. X. Li carried out the analysis and developed the software. All authors contributed to writing the manuscript.
Funding Information:
The following funding is acknowledged: National Natural Science Foundation of China (grant No. 11575021 to Haiguang Liu; grant No. U1530401; grant No. U1430237); Human Frontier Science Program (award No. 024940 to John C. H. Spence); National Science Foundation (grant No. 1120997 to John C. H. Spence, Brenda G. Hogue; grant No. 1231306 to John C. H. Spence, Brenda G. Hogue); Foundation for the National Institutes of Health (grant No. U54GM094625 to Brenda G. Hogue); US Department of Energy, Office of Science (contract No. DE-AC02-76SF00515).
PY - 2017
Y1 - 2017
N2 - X-ray free-electron lasers (XFELs) provide new opportunities for structure determination of biomolecules, viruses and nanomaterials. With unprecedented peak brilliance and ultra-short pulse duration, XFELs can tolerate higher X-ray doses by exploiting the femtosecond-scale exposure time, and can thus go beyond the resolution limits achieved with conventional X-ray diffraction imaging techniques. Using XFELs, it is possible to collect scattering information from single particles at high resolution, however particle heterogeneity and unknown orientations complicate data merging in three-dimensional space. Using the Linac Coherent Light Source (LCLS), synthetic inorganic nanocrystals with a core-shell architecture were used as a model system for proof-of-principle coherent diffractive single-particle imaging experiments. To deal with the heterogeneity of the core-shell particles, new computational methods have been developed to extract the particle size and orientation from the scattering data to assist data merging. The size distribution agrees with that obtained by electron microscopy and the merged data support a model with a core-shell architecture.
AB - X-ray free-electron lasers (XFELs) provide new opportunities for structure determination of biomolecules, viruses and nanomaterials. With unprecedented peak brilliance and ultra-short pulse duration, XFELs can tolerate higher X-ray doses by exploiting the femtosecond-scale exposure time, and can thus go beyond the resolution limits achieved with conventional X-ray diffraction imaging techniques. Using XFELs, it is possible to collect scattering information from single particles at high resolution, however particle heterogeneity and unknown orientations complicate data merging in three-dimensional space. Using the Linac Coherent Light Source (LCLS), synthetic inorganic nanocrystals with a core-shell architecture were used as a model system for proof-of-principle coherent diffractive single-particle imaging experiments. To deal with the heterogeneity of the core-shell particles, new computational methods have been developed to extract the particle size and orientation from the scattering data to assist data merging. The size distribution agrees with that obtained by electron microscopy and the merged data support a model with a core-shell architecture.
KW - XFELs
KW - core-shell architecture
KW - nanoparticles
KW - orientation determination
KW - single-particle scattering
KW - structure heterogeneity
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U2 - 10.1107/S2052252517012398
DO - 10.1107/S2052252517012398
M3 - Article
AN - SCOPUS:85032978434
SN - 2052-2525
VL - 4
SP - 741
EP - 750
JO - IUCrJ
JF - IUCrJ
ER -