8JCL

The crystal structure of SARS-CoV-2 main protease in complex with Compound 52

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	2020-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	C 1 2 1
Unit cell lengths	97.559, 81.453, 51.674
Unit cell angles	90.00, 114.64, 90.00

Refinement procedure

Resolution	43.400 - 1.590
R-factor	0.1619
Rwork	0.161
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.333
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	1.630
High resolution limit [Å]	1.590	7.100	1.590
Rmerge	0.034	0.018	0.655
Rmeas	0.041	0.021	0.778
Number of reflections	97121	1099	7015
<I/σ(I)>	16.93
Completeness [%]	99.1
Redundancy	6.6
CC(1/2)	0.999	0.999	0.788

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