Data processing and analysis with the autoPROC toolbox

Data processing and analysis with the autoPROC toolbox

2011 | Clemens Vonrhein, Claus Flensburg, Peter Keller, Andrew Sharff, Oliver Smart, Wlodek Paciorek, Thomas Womack and Gérard Bricogne
The article discusses common challenges in diffraction data processing and the use of the autoPROC software to address them. Diffraction experiments often produce images with issues such as incorrect beam centre definitions, multiple lattices, ice rings, and inconsistent indexing. These problems can hinder data processing and structure determination. The autoPROC software is designed to automate and streamline the processing of diffraction data, combining third-party programs with new tools and an automated workflow script. It helps users with tasks such as determining the beam centre, detecting multiple lattices, and ensuring consistent indexing across different data sets. The software also includes tools for visualizing data and analyzing resolution shells, detector overloads, and anisotropic diffraction effects. autoPROC is particularly useful for handling multi-sweep data sets and ensuring accurate integration and scaling of intensities. The software is available for academic use and has been widely adopted in high-throughput pipelines. The article also highlights the importance of proper data processing and the role of autoPROC in overcoming common challenges in crystallography.The article discusses common challenges in diffraction data processing and the use of the autoPROC software to address them. Diffraction experiments often produce images with issues such as incorrect beam centre definitions, multiple lattices, ice rings, and inconsistent indexing. These problems can hinder data processing and structure determination. The autoPROC software is designed to automate and streamline the processing of diffraction data, combining third-party programs with new tools and an automated workflow script. It helps users with tasks such as determining the beam centre, detecting multiple lattices, and ensuring consistent indexing across different data sets. The software also includes tools for visualizing data and analyzing resolution shells, detector overloads, and anisotropic diffraction effects. autoPROC is particularly useful for handling multi-sweep data sets and ensuring accurate integration and scaling of intensities. The software is available for academic use and has been widely adopted in high-throughput pipelines. The article also highlights the importance of proper data processing and the role of autoPROC in overcoming common challenges in crystallography.
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