Each directory is named by the dataset ID (dset) listed in Table S2 of Gahbauer et al. 2022 (doi: https://doi.org/10.1101/2022.06.27.497816). ## IMPORTANT ## 1. PanDDA maps should be viewed using COOT version 0.8.9.2. The maps may be displayed incorrectly by other versions of COOT. 2. The residue chains/IDs/numbers for ligands and water in these structure may be inconsistent with the values assigned by the Protein Data Bank. Care should be taken when comparing the structures deposited here with the corresponding entries in the PDB. ## File ## ## Description ## dset_original.mtz Scaled and merged structure factor intensities (all datasets) dset_dimple_refined.mtz Dimple output, prior to ligand modeling (all datasets) dset_dimple_refined.pdb Dimple output, prior to ligand modeling (all datasets) dset-z_map.native.ccp4 PanDDA Z map, map used to identify ligands (only present for datasets where ligands were detected) dset-event_*_1-BDC_*_map.native.ccp4 PanDDA event map, map used to model ligand (only present for datasets where ligands were detected) dset_*_phenix_refined.mtz Phenix.refine output, after model refinement with ligand (only present for datasets where ligands were modeled) dset_*_phenix_refined.pdb Phenix.refine output, after model refinement with ligand (only present for datasets where ligands were modeled) dset_*_phenix_refined_ligand-bound_state.pdb Phenix.refine output, after model refinement with ligand - only the coordinates for the ligand-bound state XXX.cif Ligand restraints file used for refinement. Residue ID (e.g. LAB/LAC/LAD/LBB/LBC) matches residue ID in dset_*_phenix_refined.pdb ## Dimple input - UCSF-P0110 only ## UCSF-P0110_phenix_refined_dimple-input.pdb Dimple input, reference coordinates used as input to run the Dimple pipeline for all datasets