Hi,
I need help with running PanDDA with known ground-state datasets. I
installed PanDDA from bitbucket (commit
7453165ba755db3fe0da4a691cebe236fa6e7c34) to use it with CCP4-8.0. I
have 34 ground-state datasets and 173 potentially ligand-bound datasets
I would like to analyse. I followed the instructions found here:
https://pandda.bitbucket.io/pandda/strategies.html "Processing with a
known set of ground-state datasets" and added ground_state_datasets=,
exclude_from_characterisation= and exclude_from_z_map_analysis= to my
pandda.analyse command line, providing a list of ground-state dataset
IDs to ground_state_datasets and exclude_from_z_map_analysis, and a list
of potentially ligand-bound dataset IDs to exclude_from_characterisation.
After doing so, pandda.analyse failed in the "Partitioning datasets into
shells" step with "Error: No shell partitions generated". If I don't add
ground_state_datasets=, exclude_from_characterisation= and
exclude_from_z_map_analysis= to the command line, the "Partitioning
datasets into shells" step completes successfully.
From what I learned so far, it is beneficial to pass a list of known
ground-state datasets to pandda, so I would like to get this to work. Is
there anything I am doing wrong? Any magic commandline switches I have
to include?
Thank you,
Christian
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