Crystallographic fragment screening of the Papain-like protease (PLpro) from SARS-CoV-2 against the FragMAXlib library

Description This repository contains processed data of a crystallographic fragment screening campaign of PLpro from SARS-CoV-2 against the FragMAXlib fragment library. The screening campaign was conducted at the FragMAX platform at MAX IV Laboratory (proposal number 20250152). All X-ray diffraction data were collected at the BioMAX beamline. The repository consists of a tar archive which contains all relevant crystallographic data files and an EXCEL file which provides more details about each measured sample. Below is further information about the files in the repository: FragMAX_20250152_data.tar.gz: process.mtz - truncate-unique.mtz file from auto-processing with autoPROC process.log - aimless.log file from auto-processing with autoPROC free.mtz - prepared.mtz file as created by DIMPLE. The file contains structure factors and corresponding Rfree set that was used during initial refinement with Refmac init.mtz - final.pdb file after initial refinement with DIMPLE init.mtz - final.mtz file after initial refinement with DIMPLE <compound_id>.pdb – ligand.pdb file as generated by ACEDRG <compound_id>.cif – ligand.cif file as generated by ACEDRG info.json – json file with information regarding X-ray data collection at the BioMAX beamline at MAX IV Laboratory FragMAX_20250152_data.xlsx EXCEL file containing meta-data of the experiment Acknowledgement If you publish results based on this dataset, we kindly ask you to cite the FragMAX platform and BioMAX beamline. References FragMAX Kanchugal P., S., Jagudin, E., Lima, G.M.A., Talibov, V.O., Begum, A., Nan, J., Eguiraun, M., Gonzalez, A., Sele, C., Nyblom, M., Knecht, W., Logan, D.T., Sjögren, T., Thunnissen, M., Ursby, T., Obiols-Rabasa, M., Larsson, M., Mueller, U., Krojer, T., 2025. FragMAX Facility for Crystallographic Fragment and Ligand Screening at MAX IV. Applied Research 4, e202400263. https://doi.org/10.1002/appl.202400263 BioMAX Ursby, T., Åhnberg, K., Appio, R., Aurelius, O., Barczyk, A., Bartalesi, A., Bjelčić, M., Bolmsten, F., Cerenius, Y., Doak, R.B., Eguiraun, M., Eriksson, T., Friel, R.J., Gorgisyan, I., Gross, A., Haghighat, V., Hennies, F., Jagudin, E., Norsk Jensen, B., Jeppsson, T., Kloos, M., Lidon-Simon, J., de Lima, G.M.A., Lizatovic, R., Lundin, M., Milan-Otero, A., Milas, M., Nan, J., Nardella, A., Rosborg, A., Shilova, A., Shoeman, R.L., Siewert, F., Sondhauss, P., Talibov, V.O., Tarawneh, H., Thånell, J., Thunnissen, M., Unge, J., Ward, C., Gonzalez, A., Mueller, U., 2020. BioMAX – the first macromolecular crystallography beamline at MAX IV Laboratory. J Synchrotron Rad 27. https://doi.org/10.1107/S1600577520008723 FragMAXlib library Lima, G.M.A., Talibov, V.O., Jagudin, E., Sele, C., Nyblom, M., Knecht, W., Logan, D.T., Sjögren, T., Mueller, U., 2020. FragMAX: the fragment-screening platform at the MAX IV Laboratory. Acta Cryst D 76, 771–777. https://doi.org/10.1107/S205979832000889X