Journal article Open Access

Crystallographic fragment screen against SARS-CoV-2 nsp10

Talibov, Vladimir; Kozielski, Frank; Sele, Celeste; Lou, Jiaqi; Dong, Danni; Wang, Qian; Shi, Xinyue; Nyblom, Maria; Rogstam, Annika; Krojer, Tobias; Knecht, Wolfgang; Fisher, Zoë

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

NSP10-VT00022: 7ORR (PDB ID)

NSP10-VT00221: 7ORU (PDB ID)

NSP10-VT00239: 7ORV (PDB ID)

NSP10-VT00265: 7ORW (PDB ID)

Files (190.8 MB)
Name Size
3.4 kB Download
190.8 MB Download
All versions This version
Views 7171
Downloads 4949
Data volume 763.4 MB763.4 MB
Unique views 5454
Unique downloads 4040


Cite as