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PanDDA analysis of ligand screen against the NSP3 macrodomain of SARS-CoV-2: ligands from FrankenROCS fragment-linking pipeline and subsequent optimization of AVI-313

Research datakeyboard_double_arrow_right Dataset 24 Aug 2024Publisher:Zenodo

Authors: Correy, Galen J; Fraser, James S;

doi: 10.5281/zenodo.13368547 , 10.5281/zenodo.13368546

PanDDA analysis of ligand screen against the NSP3 macrodomain of SARS-CoV-2: ligands from FrankenROCS fragment-linking pipeline and subsequent optimization of AVI-313

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Abstract

This deposition contains the X-ray diffraction data used to run PanDDA in the ligand screen against the NSP3 macrodomain of SARS-CoV-2 described in Correy et al. 2024 (doi: https://doi.org/10.1101/2024.08.25.609621). Compounds were from fragment linking using FrankenROCS and subsequent optimization of AVI-313. frankenROCS_mac1.tar.gz contains structure factor intensities, PanDDA input/output and refined models/maps. frankenROCS_mac1_ligand-bound-states.tar.gz contains the ligand-bound states extracted from the multi-state PDB files.

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