7ALI

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	44.776, 53.698, 114.550
Unit cell angles	90.00, 101.17, 90.00

Refinement procedure

Resolution	38.460 - 1.650
R-factor	0.1901
Rwork	0.189
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.005
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.069
Rmeas	0.078
Number of reflections	63251	3121
<I/σ(I)>	9.8	1.4
Completeness [%]	98.4
Redundancy	4.5
CC(1/2)	0.998	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Na Acetate, 20% PEG 3350