7BQY

THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom

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	2020-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	96.369, 80.474, 54.335
Unit cell angles	90.00, 116.52, 90.00

Refinement procedure

Resolution	31.000 - 1.700
R-factor	0.1965
Rwork	0.195
R-free	0.22570
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6lu7
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.061	0.047	0.608
Rmeas	0.066	0.051	0.671
Rpim	0.026	0.020	0.278
Total number of observations	259176
Number of reflections	40158	2096	1665
<I/σ(I)>	7.5
Completeness [%]	98.1	99.3	82.6
Redundancy	6.5	6.7	5.2
CC(1/2)		0.998	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K