7MAZ

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979356
Spacegroup name	P 1 21 1
Unit cell lengths	47.823, 105.273, 52.894
Unit cell angles	90.00, 104.05, 90.00

Refinement procedure

Resolution	29.630 - 1.700
R-factor	0.1656
Rwork	0.164
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.630	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.044	0.344
Number of reflections	53454	4337
<I/σ(I)>	10.2	1.8
Completeness [%]	95.9	77.8
Redundancy	2	1.8
CC(1/2)	0.997	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	19% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl