6W79

Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	108.881, 81.260, 53.455
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	32.280 - 1.460
R-factor	0.157
Rwork	0.156
R-free	0.17730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mds
RMSD bond length	0.005
RMSD bond angle	0.898
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.490
High resolution limit [Å]	1.460	1.460
Rmeas	0.049	0.620
Rpim	0.022	0.286
Number of reflections	77810	3875
<I/σ(I)>	41.3	2.6
Completeness [%]	99.7	99.7
Redundancy	4.9	4.5
CC(1/2)		0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	278	3 uL drops that were formed by adding 1 uL of purified SARS-3CLpro (10 mg/mL) that had been incubated for three hours with a 3 molar excess of the of compound X77, and 2 uL of reservoir solution: 3 mM DTT, 50 mM MES pH 6.0, 40 mM KCl, 1% MPD, and 5% PEG-10K