Open-source tools for serial crystallographic data processing
cctbx.xfel is a suite of software tools designed to process diffraction data from serial femtosecond crystallography (SFX) measurements at an X-ray free-electron laser (XFEL) or a synchrotron. Built on the Computational Crystallographic Toolbox (cctbx), the same toolbox on which PHENIX, DIALS, LABELIT, and post-refinement and merging program, PRIME are built, it enables the user to solve difficult problems relating to processing serial crystallographic data. The programs and modules provided by cctbx.xfel can reduce a large set of still diffraction images recorded at Stanford’s Linac Coherent Light Source (LCLS), SACLA, the European XFEL, or a synchrotron, to a single MTZ file containing merged reflection intensities suitable for structure solution.
The tutorials on this wiki provide detailed instructions for indexing and integrating still diffraction images extracted from the raw data streams recorded at the LCLS, including pre-processing steps such as dark pedestal generation and refinement of the detector geometry of the Cornell–SLAC pixel array detectors (CSPAD) in use at the CXI and XPP end stations. The tutorials also cover tools to efficiently leverage the LCLS computing cluster to process the thousands to millions of diffraction images that can be recorded in a short time. Finally, processing approaches for data collection at non-LCLS sources are also provided.
- Overview to the system architecture at LCLS and real-time progress monitoring of data processing
- Installation: there are two ways to get cctbx.xfel:
- cctbx.xfel is installed for general use at SLAC. To start using an existing installation, simply source the current build.
- Download a binary bundle of DIALS. Use this option if you will not be processing LCLS data because, for example, if you have serial crystallographic data from a synchrotron.
- Build a psana/cctbx.xfel build from scratch. Use this option if you want to process LCLS data outside of LCLS or want your own build.
- Tutorials on pre-processing, data reduction, and merging.
- cctbx.prime: tutorials on post-refinement using PRIME.
- IOTA: tutorial on spotfinding optimization using IOTA.
Other related information:
- Serial XFEL Crystallography References
- Data Processing at SACLA
- 2017 Tutorials. Berkeley Lab Serial Crystallography Workshop, 16-17 Feb 2017.
- Experiment-day guidelines: a short, very hands-on set of notes for online monitoring and data-processing using cctbx.xfel. This page assumes that the setup and tutorial have been completed.
- File formats: for developers, information on file formats cctbx.xfel uses
- Cppxfel: XFEL data processing with the CPPXFEL package from Diamond/Wellcome Trust.
- Ha14 documentation: tutorials and support for processing using the Hattne 2014 methods.
This project is under active development. For any assistance, please contact the authors.