Computational protocol: Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design

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Protocol publication

[…] The structure of HCoV-NL63 Mpro-N3 complex was determined using molecular replacement from that of apo-form HCoV-NL63 Mpro (PDB ID: 3TLO; C. P. Chuck & K. B. Wong, unpublished work). All cross-rotation and translation searches for molecular replacement were performed with Phaser. Cycles of manual adjustment using Coot and subsequent refinement using PHENIX led to a final model with a crystallographic R factor (Rcryst) of 19.4% and a free R factor (Rfree) of 24.1% at 2.85-Å resolution. […]

Pipeline specifications

Software tools Coot, PHENIX
Application Protein structure analysis
Organisms Human coronavirus NL63, Homo sapiens, SARS coronavirus, Middle East respiratory syndrome-related coronavirus
Diseases Bronchiolitis, Infection, Pneumonia