Crystallographic fragment screen against SARS-CoV-2 nsp10

Crystallographic fragment screen against SARS-CoV-2 nsp10

The repository contains experimental data from a crystallographic fragment screening campaign conducted against the Non-structural protein 10 (nsp10) from SARS-CoV-2 at the FragMAX facility at MAX IV Laboratory. Crystals of nsp10 were either soaked with DMSO (“Apo”) or fragments (in DMSO) from the FragMAXlib fragment library (see fragment_SMILES.csv for details).

This repository is part of an accompanying publication entitled “Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16“ that is currently under revision.

The dataset consists of a tar archive (NSP10_fragment_screen.tar)  that contains a subfolder for each collected and sucessfully processed dataset. The subfolders contain a scaling logfile, processed MTZ file, PDB and MTZ file after initial refinement with the DIMPLE auto-refinement pipeline, as well as PDB and ligand restraint files for the soaked fragment molecules.

The screening campaign yielded four fragment hits that were clearly discernible in 2mFo-DFc electron density maps and mFo – DFc difference maps. The resulting models and structure factors have been deposited in the Protein Data Bank and the respective raw diffraction images have been uploaded at http://proteindiffraction.org:

NSP10-VT00022: 7ORR (PDB ID)

NSP10-VT00221: 7ORU (PDB ID)

NSP10-VT00239: 7ORV (PDB ID)

NSP10-VT00265: 7ORW (PDB ID)