This folder contains four examples of merging crystallographic intensities with a bivariate prior:
- time-resolved Laue crystallography of the photoactive yellow protein
- anomalous diffraction from serial XFEL crystallography of thermolysin
- anomalous diffraction from Laue crystallography of NaI-soaked lysozyme
- fragment screening monochromatic data of Nsp3 Mac1
Every example includes scripts to run careless as well as to analyze the outputs in order to reproduce the figures in the double-Wilson manuscript. For every example, there is a README.md that describes the contents of each example folder.
To run much of the scripts and notebooks in this repository, Careless and rs-booster must be installed. See both repositories for installation instructions. Many scripts activate a conda environment with Careless installed, e.g. run_ccs.sh in the pyp folder:
#please indicate your desired careless environment here!
eval "$(conda shell.bash hook)"
conda activate careless
Please change the name of the conda environment as needed.
Additionally, some scripts require sourcing Phenix, e.g. launch_refinement.sh in the thermolysin_xfel folder:
# source your copy of phenix here!
source ../../../../../../phenix-1.20.1-4487/phenix_env.sh
Please change the path of the phenix environment file as needed.
Finally, all jobs were run on a computing cluster, so certain Careless scripts require slurm to run.