7WO1

Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	45.088, 62.468, 104.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.590 - 2.150
R-factor	0.182
Rwork	0.177
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.002
RMSD bond angle	0.494
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.200
High resolution limit [Å]	2.150	2.150
Number of reflections	16430	419
<I/σ(I)>	23.6
Completeness [%]	97.0	52.7
Redundancy	7.1	2.6
CC(1/2)	0.998	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT, 6% polyethylene glycol (PEG) 6000