7MB1

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143

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	47.874, 104.874, 52.462
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	29.520 - 1.430
R-factor	0.1883
Rwork	0.188
R-free	0.21380
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]	29.520	1.480
High resolution limit [Å]	1.430	1.430
Rmerge	0.033	0.341
Number of reflections	86824	6158
<I/σ(I)>	11	1.8
Completeness [%]	94.0	63.8
Redundancy	2	1.9
CC(1/2)	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl