Welcome to supplementary fragment-screening data for the following paper: Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B Tamar (Skaist) Mehlman, Justin T. Biel, Syeda Maryam Azeem, Elliot R. Nelson, Sakib Hossain, Louise E. Dunnett, Neil G. Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank von Delft, Daniel A. Keedy Find the paper as a preprint on bioRxiv now, and in a peer-reviewed journal in the near future... The dataset_mapping.csv summarizes the PanDDA hits and describes: * their dataset name, screen, cluster (if applicable), PDB ID, compound ID, compound SMILES, and corresponding cryo dataset (if applicable) The modeled_events folder contains: * the bound state models for the PanDDA hits * the PanDDA event maps for the PanDDA hits The pandda output folder for the 2 complementary screens (1-xtal and in-situ) and for the pre-clustered in-situ runs that yielded hits are provided. For hits found using manually generated maps with the cryo value for 1-BDC, we include: * the custom event map in the corresponding dataset folder named custom_event_maps_cryo_1-BDC For the in-situ screen, we also include: * structure factors in MTZ format for the individual wedges that were then merged * text files describing which wedges were merged for each dataset and the wedges merged using pre-clustering Note: We use the x#### = RT in-situ and z#### = RT 1-xtal syntax in the paper, but this maps exactly with the PTP1B_is2-x#### and PTP1B-y#### syntax used here.