On the release ofcppxfelfor processing X-ray free-electron laser images.
As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Herecppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set.Cppxfelis released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images.
Division of Structural Biology, Wellcome Trust Centre for Human Genetics, Roosevelt Drive, Oxford, Oxfordshire OX3 7BN, UK.
Helen Mary
HM
Ginn
Diamond House, Harwell Science and Innovation Campus, Fermi Avenue, Didcot, Oxfordshire OX11 QX, UK.
Gwyndaf
G
Evans
Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA.
Nicholas K
NK
Sauter
Division of Structural Biology, Wellcome Trust Centre for Human Genetics, Roosevelt Drive, Oxford, Oxfordshire OX3 7BN, UK; Diamond House, Harwell Science and Innovation Campus, Fermi Avenue, Didcot, Oxfordshire OX11 QX, UK.
David Ian
DI
Stuart
X-ray free-electron lasers; XFELS; computer programs; data analysis; serial femtosecond crystallography