Xtrapol8 analysis of SARS-CoV-2 nsp10-ExoN (NSP1014-x0072)

A crystallographic fragment screen against the nsp10-nsp14 ExoN heterodimeric complex was performed at the FragMAX facility (MAX IV Laboratory). Crystals were soaked with compounds from the FragMAXlib library and about half of the crystals screened belonged to space group P212121. A weakly bound fragment was initially identified with PanDDA (10.1038/ncomms15123) in dataset NSP1014-x0072 but the molecule was barely discernible in 2fofc electron density and fofc difference electron density maps. Complete PanDDA results are available at 10.5281/zenodo.11182320. Hence, NSP1014-x0072 was additionally analysed with Xtrapol8 (10.1038/s42003-022-03575-7). This repository contains a tar archive file of all files generated during Xtrapol8 analysis of dataset NSP1014-x0072. The repository also contains the reference datasets that were used for the calculation. The resulting structure was deposited into the PDB under accession code 9FWJ.