7KX5

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.092, 52.106, 44.470
Unit cell angles	90.00, 103.29, 90.00

Refinement procedure

Resolution	38.270 - 2.600
R-factor	0.2173
Rwork	0.210
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6YZ6
RMSD bond length	0.005
RMSD bond angle	1.338
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.570	7.050	2.600
Rmerge	0.109	0.092	0.613
Rmeas	0.130	0.111	0.729
Rpim	0.069	0.061	0.388
Number of reflections	7463	379	386
<I/σ(I)>	6.4
Completeness [%]	97.7	92.4	98.5
Redundancy	3.5	3.3	3.4
CC(1/2)		0.982	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% PEG 3000, 0.2 M NaF