8JCN

The crystal structure of SARS-CoV-2 main protease in complex with Compound 58

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	2020-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978830
Spacegroup name	C 1 2 1
Unit cell lengths	96.863, 81.795, 54.490
Unit cell angles	90.00, 117.29, 90.00

Refinement procedure

Resolution	48.430 - 1.610
R-factor	0.1589
Rwork	0.158
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.650
High resolution limit [Å]	1.610	7.180	1.610
Rmerge	0.043	0.036	0.401
Rmeas	0.051	0.042	0.477
Number of reflections	94412	1056	6906
<I/σ(I)>	15
Completeness [%]	97.0
Redundancy	6.8
CC(1/2)	0.998	0.997	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml