7WO3

SARS-CoV-2 3CLpro

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	2021-05-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	45.249, 62.892, 104.992
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.450 - 2.010
R-factor	0.199
Rwork	0.197
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.007
RMSD bond angle	1.128
Data reduction software	HKL-3000
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	20375	947
<I/σ(I)>	10.4
Completeness [%]	98.3
Redundancy	7.4
CC(1/2)	0.991	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT and 6% polyethylene glycol (PEG) 6000