Serial XFEL Crystallography References

Following is a list of references useful for learning about serial XFEL crystallography in general, and cctbx.xfel in particular.

• Brewster AS et al. (2025): cctbx.xfel: a suite for processing serial crystallographic data. Preprint.

• Mittan-Moreau DW et al. (2025): Robust error calibration for serial crystallography. Acta Crystallogr D Struct Biol 81, 265-275.

• Blaschke JP et al. (2024): ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science. Frontiers in High Performance Computing 2.

• Blaschke JP et al. (2024): Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis. Concurrency and Computation: Practice and Experience 36(12):e8019.

• Schriber EA, Paley DW, et al. (2022): Chemical crystallography by serial femtosecond X-ray diffraction. Nature 601, 360-365.

• Butryn A et al. (2021): An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun 12, 4461.

• Brewster AS et al. (2019): Processing serial crystallographic data from XFELs or synchrotrons using the cctbx.xfel GUI. Computational Crystallography Newsletter 10, 22-39.

• Brewster AS, et al. (2019): SAD phasing of XFEL data depends critically on the error model. Acta Crystallogr D Struct Biol 75, 959-968.

• Brewster AS, et al. (2018): Improving signal strength in serial crystallography with DIALS geometry refinement. Acta Crystallogr D Struct Biol 74, 877-894.

• Winter G, et al. (2018): DIALS: implementation and evaluation of a new integration package Acta Crystallogr D Struct Biol '74, 85-97.

• Uervirojnangkoorn M, et al. (2015): Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals. eLife 4, e05421.

• Sauter NK, Hattne J, Brewster AS, Echols N, Zwart PH, Adams PD (2014): Improved crystal orientation and physical properties from single-shot XFEL stills. Acta Crystallographica Section D: Biological. Crystallography D 70, 3299-309. [PMID:25478847] [PMC reprint: PMC4257623 (Reprint)

• Sauter NK, et al. (2013): New Python-based methods for data processing. Acta Crystallographica Section D: Biological Crystallography D 69, 1274-1282. (Reprint)

• Kern J, et al. (2013): Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature. Science 340, 491-495.

• Kern J, et. al. (2012): Room temperature femtosecond X-ray diffraction of photosytem II microcrystals. Proc. Natl. Acad. Sci. USA 109, 9721-9726. (Reprint)

• Sierra RG et al. (2012): Nanoflow electrospinning serial femtosecond crystallography. Acta Cryst. D 68, 1584-1587. (Reprint)

• Alonso-Mori R, et al. (2012): X-ray emission spectroscopy using an X-ray free electron laser in a shot-by-shot mode. Proc. Natl. Acad. Sci. USA 109, 19103-19107. (Reprint)

• H. N. Chapman et al. (2011): Femtosecond x-ray protein nanocrystallography. Nature 470, 73.