7MB0

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141

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	2020-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979356
Spacegroup name	P 1 21 1
Unit cell lengths	47.710, 104.540, 52.210
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	46.240 - 1.540
R-factor	0.1798
Rwork	0.179
R-free	0.19930
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]	46.240	1.600
High resolution limit [Å]	1.540	1.540
Rmerge	0.121	0.981
Rpim	0.046	0.373
Number of reflections	72666	7085
<I/σ(I)>	11.4
Completeness [%]	99.7	99.7
Redundancy	8	7.9
CC(1/2)	0.996	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl