Room-temperature X-ray fragment screening with serial crystallography - autoprocessed datasets and PanDDA analysis results

This folder contains datasets from the study "Room-temperature X-ray fragment screening with serial crystallography". In this study crystals of the protein Fosfomycin-resistance protein A from Klebsiella pneumoniae were soaked with fragments of the F2X-entry library. Subsequently crystals were analyzed by X-ray diffraction, either at room-temperature by serial crystallography or at cryogenic temperatures by single crystal rotation data collection. This upload contains all datasets (refined models and structure factor files) used in the study to identify bound fragments. The files RT1.tar.gz, RT2.tar.gz, RT_singlextal.tar.gz, cryo1.tar.gz and cryo2.tar.gz contain auto-refined models (*.pdb) and structure factor files (*.mtz). The file pandda_results.tar.gz contains all PanDDA analysis results used as starting points for manual refinement of fragment hit structures. It contains the event maps, Z-maps and groundstate-average maps for each hit fragment. These are provided as *.ccp4 map as put out by PanDDA as well as converted *.mtz file to circumvent a map display issue in later Coot versions (> COOT version 0.8.9.2). Maps were converted using Tobias Krojer's pandda_inspect_tools kit. The file refined_structures.tar.gz contains the manually, fully refined structure models and structure factor files of apo datasets and all ligand-bound structures. The file Xtrapol8_RT_results.tar.gz contains results from the Xtrapol8 analysis of hit datasets from the room temperature screens. For each hit fragment there is a folder containing: the input structure file for the Xtrapol8 analysis (*_input.mtz), the q-weighted isomorphous difference maps (*_mqFoFo.mtz), and files from the reciprocal space refinement with extrapolated structure factors, with the assumed occupancy of the ligand bound states in the filename (*_occ0.700_2mqFextr-DFc_phenix_reciprocal_space_001.mtz and *_occ0.700_2mqFextr-DFc_phenix_reciprocal_space_001.pdb). The file model_edit.pdb is the pdb file used by Xtrapol8 for the reference (unliganded) state. The reference files used for the datasets A12, E04 and H01 are in folder reference/lgUC , those for datasets A09, E07, E12 and G08 are in reference/smUC. *_input.mtz was used as reference_mtz file, *_refined.pdb as reference_pdb. The file data_source_xray_stats.xlsx contains information on the statistics of the auto-refined datasets, including which fragment was used and their SMILES. The complete study is availabe here: Günther, S., Fischer, P., Galchenkova, M. et al. Room-temperature X-ray fragment screening with serial crystallography. Nat Commun 16, 9089 (2025). https://doi.org/10.1038/s41467-025-64918-6