7MAW

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129

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	45.342, 54.657, 114.171
Unit cell angles	90.00, 101.20, 90.00

Refinement procedure

Resolution	28.000 - 2.070
R-factor	0.1749
Rwork	0.172
R-free	0.22860
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]	28.000	2.140
High resolution limit [Å]	2.070	2.070
Rmerge	0.036	0.341
Number of reflections	33356	3078
<I/σ(I)>	12.3	2.1
Completeness [%]	98.9	91.7
Redundancy	2	1.9
CC(1/2)	0.999	0.759

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