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

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

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


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.

Original languageEnglish
Article number1170
JournalNature Communications
Issue number1
Publication statusPublished - 2017 Dec 1


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