Welcome to the CrystFEL page!
CrystFEL is a suite of programs for processing diffraction data acquired "serially" in a "snapshot" manner, such as when using the technique of Serial Femtosecond Crystallography (SFX) with a free-electron laser source. CrystFEL comprises programs for indexing and integrating diffraction patterns, scaling and merging intensities, simulating patterns, calculating figures of merit for the data and visualising the results. Supporting scripts are provided to help at all stages, including importing data into CCP4 for further processing.
To begin learning about CrystFEL in more detail, start here.
The primary citation for CrystFEL is as follows. See the list at the end of this page for more references.
T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman. "CrystFEL: a software suite for snapshot serial crystallography". J. Appl. Cryst. 45 (2012), p335–341.
doi:10.1107/S0021889812002312 — Download PDF — Article on IUCr website.
- 30 March 2016: New paper published which has details of many improvements in CrystFEL since the early versions.
- 21 March 2016: CrystFEL version 0.6.2 released! Here are the release notes with the main points. See the download page or the changes page for more information.
- 3 August 2015: CrystFEL version 0.6.1 released! Here are the release notes with the main points. See the download page or the changes page for more information.
- 8 June 2015: Tutorial updated to reflect recent changes in CrystFEL, including how to perform scaling, partiality and post-refinement.
- 23 February 2015: CrystFEL version 0.6.0 released! This version adds several interesting and exciting features. See the download page or the changes page for more information.
- 15 December 2014: Hit rate calculator by Takanori Nakane added to website.
- 11 September 2014: CrystFEL version 0.5.4a released. This version fixes a long-standing bug in pattern_sim's handling of symmetry. See the download page or the changes page for more information.
- 5 September 2014: CrystFEL version 0.5.4 released.
- 22 Aug 2014: New presentations page added, starting with slides from BioXFEL data analysis workshop.
- 9 June 2014: A special issue of Philosophical Transactions of the Royal Society B has been published, which contains a huge amount of useful information about crystallography and other techniques using FELs, including several different applications of CrystFEL.
The development of CrystFEL is led by Thomas White at the Center for Free-Electron Laser Science at the Deutsches Elektronen-Synchrotron, DESY in Hamburg, Germany. DESY is a research centre of the Helmholtz Gemeinschaft. See the contact page for more contact details.
Code has been contributed to CrystFEL by: Rick Kirian, Andrew Aquila, Andrew Martin, Lorenzo Galli, Kenneth Beyerlein, Chun Hong Yoon, Nadia Zatsepin, Cornelius Gati, Anton Barty, Fedor Chervinskii, Aleksandra Tolstikova, Wolfgang Brehm, Valerio Mariani and Takanori Nakane. It has been thoroughly tested by Karol Nass, Francesco Stellato, Linda Johannson, David Arnlund, Mark Hunter and many others. The design of CrystFEL and its algorithms has been influenced by Henry Chapman, Petra Fromme, James Holton and John Spence.
Development of CrystFEL is primarily funded by the Helmholtz Association via programme-oriented funds.
Additional funding for CrystFEL is provided by "X-Probe", a project of the European Union's 2020 Research and Innovation Program Under the Marie Skłodowska-Curie grant agreement 637295 (2015-2018).
Additional funding for CrystFEL is provided by the BMBF German-Russian Cooperation "SyncFELMed", grant 05K14CHA (2014-2017).
Past funding for CrystFEL has been received from BioStruct-X, a project funded by the Seventh Framework Programme (FP7) of the European Commission.
Here are some papers describing CrystFEL or its algorithms:
- T. A. White, V. Mariani, W. Brehm, O. Yefanov, A. Barty, K. R. Beyerlein, F. Chervinskii, L. Galli, C. Gati, T. Nakane, A. Tolstikova, K. Yamashita, C. H. Yoon, K. Diederichs and H. N. Chapman. "Recent developments in CrystFEL". J. Applied Crystallography 49 (2016) p680-689.
doi:10.1107/S1600576716004751 — Download PDF
- O. Yefanov, V. Mariani, C. Gati, T. A. White, H. N. Chapman and A. Barty. "Accurate determination of segmented X-ray detector geometry". Optics Express 23 (2015) p28459-28470.
doi:10.1364/OE.23.028459 — Download PDF
- T. A. White. "Post-refinement method for snapshot serial crystallography". Phil. Trans. Roy. Soc. B 369 (2014) 20130330.
doi:10.1098/rstb.2013.0330 — Download PDF
- T. A. White, A. Barty, F. Stellato, J. M. Holton, R. A. Kirian, N. A. Zatsepin and H. N. Chapman. "Crystallographic data processing for free-electron laser sources". Acta Cryst. D69 (2013), p1231–1240.
doi:10.1107/S0907444913013620 — Download PDF
- T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman. "CrystFEL: a software suite for snapshot serial crystallography". J. Appl. Cryst. 45 (2012), p335–341.
doi:10.1107/S0021889812002312 — Download PDF — Article on IUCr website
- R. A. Kirian, X. Wang, U. Weierstall, K. E. Schmidt, J. C. H. Spence, M. Hunter, P. Fromme, T. White, H. N. Chapman and J. Holton. "Femtosecond protein nanocrystallography - data analysis methods". Optics Express 18 (2010) p5713. doi:10.1364/OE.18.005713 — Download PDF