8JCJ

The crystal structure of SARS-CoV-2 main protease in complex with Compound 18

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	97.704, 82.073, 51.777
Unit cell angles	90.00, 114.91, 90.00

Refinement procedure

Resolution	32.760 - 1.700
R-factor	0.1637
Rwork	0.162
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.351
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	1.810
High resolution limit [Å]	1.700	5.060	1.700
Rmerge	0.060	0.053	0.356
Rmeas	0.070	0.062	0.429
Number of reflections	75890	2994	10487
<I/σ(I)>	11.01
Completeness [%]	95.0
Redundancy	6.7
CC(1/2)	0.996	0.994	0.901

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