8JCO

The crystal structure of SARS-CoV-2 main protease in complex with Compound 65

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	2020-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978520
Spacegroup name	C 1 2 1
Unit cell lengths	97.346, 81.833, 51.669
Unit cell angles	90.00, 114.52, 90.00

Refinement procedure

Resolution	47.010 - 1.690
R-factor	0.164
Rwork	0.163
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.583
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	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.037	0.021	0.605
Rmeas	0.044	0.024	0.720
Number of reflections	80791	890	5873
<I/σ(I)>	16.88
Completeness [%]	99.2
Redundancy	6.6
CC(1/2)	0.999	0.999	0.845

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