TY  - JOUR
AU  - Stransky, Michal
AU  - E, Juncheng
AU  - Jurek, Zoltan
AU  - Santra, Robin
AU  - Bean, Richard
AU  - Ziaja, Beata
AU  - Mancuso, Adrian
TI  - Computational study of diffraction image formation from XFEL irradiated single ribosome molecule
JO  - Scientific reports
VL  - 14
IS  - 1
SN  - 2045-2322
CY  - [London]
PB  - Macmillan Publishers Limited, part of Springer Nature
M1  - PUBDB-2024-01638
SP  - 10617
PY  - 2024
AB  - Single particle imaging at atomic resolution is perhaps one of the most desired goals for ultrafast X-ray science with X-rayFree-Electron Lasers. Such a capability would create great opportunity within the biological sciences, as high-resolutionstructural information of biosamples that may not crystallize is essential for many research areas therein. In this paper, we reporton a comprehensive computational study of diffraction image formation during single particle imaging of a macromolecule,containing over one hundred thousand non-hydrogen atoms. For this study, we use a dedicated simulation framework, SIMEX,available at the European XFEL facility. Our results demonstrate the full feasibility of computational single-particle imagingstudies for biological samples of realistic size. This finding is important as it shows that the SIMEX platform can be usedfor simulations to inform relevant single-particle-imaging experiments and help to establish optimal parameters for theseexperiments. This will enable more focused and more efficient single-particle-imaging experiments at XFEL facilities, makingthe best use of the resource-intensive XFEL operation.
LB  - PUB:(DE-HGF)16
C6  - pmid:38720133
UR  - <Go to ISI:>//WOS:001216325300001
DO  - DOI:10.1038/s41598-024-61314-w
UR  - https://bib-pubdb1.desy.de/record/606808
ER  -