Multi-wavelength anomalous diffraction de novo phasing using a two-colour X-ray 
free-electron laser with wide tunability

Gorel, Alexander; Motomura, Koji; Fukuzawa, Hironobu; Doak, Bruce; Grünbein, Marie Luise; Hilpert, Mario; Inoue, Ichiro; Kloos, Marco; Kovácsová, Gabriela; Nango, Eriko; Nass, Karol; Roome, Christopher M.; Shoeman, Robert L.; Tanaka, Rie; Tono, Kensuke; Joti, Yasumasa; Yabashi, Makina; Iwata, So; Foucar, Lutz; Ueda, Kiyoshi; Schlichting, Ilme

doi:10.1038/s41467-017-00754-7

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Multi-wavelength anomalous diffraction de novo phasing using a two-colour X-ray free-electron laser with wide tunability

MPG-Autoren

/persons/resource/persons192083

Gorel, Alexander
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117878

Doak, Bruce
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons123592

Grünbein, Marie Luise
Max Planck Research Group Behavioural Neurophysiology (Andreas T. Schaefer), Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons183393

Hilpert, Mario
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons203860

Kloos, Marco
Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons183396

Kovácsová, Gabriela
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons117928

Nass, Karol
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons183399

Roome, Christopher M.
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons95345

Shoeman, Robert L.
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons92933

Foucar, Lutz
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

/persons/resource/persons98726

Schlichting, Ilme
Abt. III: Physikalische Biochemie, Max Planck Institute of Molecular Physiology, Max Planck Society;

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https://www.nature.com/articles/s41467-017-00754-7.pdf
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https://doi.org/10.1038/s41467-017-00754-7
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Zitation

Gorel, A., Motomura, K., Fukuzawa, H., Doak, B., Grünbein, M. L., Hilpert, M., et al. (2017). Multi-wavelength anomalous diffraction de novo phasing using a two-colour X-ray free-electron laser with wide tunability. Nature Communications, 8, 1-8. doi:10.1038/s41467-017-00754-7.

Zitierlink: https://hdl.handle.net/11858/00-001M-0000-002E-28CA-0

Zusammenfassung

Serial femtosecond crystallography at X-ray free-electron lasers (XFELs) offers unprecedented possibilities for macromolecular structure determination of systems prone to radiation damage. However, de novo structure determination, i.e., without prior structural knowledge, is complicated by the inherent inaccuracy of serial femtosecond crystallography data. By its very nature, serial femtosecond crystallography data collection entails shot-to-shot fluctuations in X-ray wavelength and intensity as well as variations in crystal size and quality that must be averaged out. Hence, to obtain accurate diffraction intensities for de novo phasing, large numbers of diffraction patterns are required, and, concomitantly large volumes of sample and long X-ray free-electron laser beamtimes. Here we show that serial femtosecond crystallography data collected using simultaneous two-colour X-ray free-electron laser pulses can be used for multiple wavelength anomalous dispersion phasing. The phase angle determination is significantly more accurate than for single-colour phasing. We anticipate that two-colour multiple wavelength anomalous dispersion phasing will enhance structure determination of difficult-to-phase proteins at X-ray free-electron lasers.