This repository contains the rerefined PXR structures. Each PDB entry in the final dataset has a pdb structure, cif structure, and mtz reflection file in pxr_rerefined_structures.

Additionally, this repository contains the refinement scripts used to refine these structures in refinement_scripts. Structures were refined with on of two methods, named refinement_1 and refinement_2. pxr_pdb_ids.txt contains the information on each pdb deposition that was used as input for refinement.

The final dataset contains 44 rerefined structures and 20 original depositions, as rerefinement was judged to not improve the quality of these structures. Which structure, refinement_1, refinement_2, or unrefined, was selected as the best structure can be found in pxr_structures.csv. More details on how this process was done can be found at https://openadmet.ghost.io/pregnane-x-receptor-pdb-structure-rerefinement/.