ED-MS MicroED: supplementary MicroED, single crystal XRD, and serial synchrotron XRD structures of papain crystals soaked with natural product ligands

This deposition contains structures of papain crystals soaked with a panel of natural product ligands, primarily analogues of the epoxide-based cysteine protease inhibitor E-64. All subdirectories in the uploaded .zip file include structure coordinates in PDB and mmCIF file formats, structure factors in MTZ file format, and preliminary PDB validation reports from the wwPDB validation server. All included structures were determined by either MicroED, single crystal X-ray diffraction, or serial synchrotron X-ray diffraction. 

These data are associated wth the manuscript preprint: Vlahakis et al. 2025. Combining MicroED and native mass spectrometry for structural discovery of enzyme-biosynthetic inhibitor complexes. While these structures are presented for analysis purposes in the report, they represent cases where observed ligand density was generally insufficient for the confident modeling of a ligand into the structure, and as such were not deposited in the PDB. Instead, they are made available here.