7MB3

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145

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
Unit cell lengths	65.549, 67.321, 117.887
Unit cell angles	92.00, 90.31, 118.95

Refinement procedure

Resolution	29.440 - 1.810
R-factor	0.1952
Rwork	0.195
R-free	0.23320
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]	29.440	1.880
High resolution limit [Å]	1.810	1.810
Rmerge	0.069	0.603
Rpim	0.042	0.367
Number of reflections	154181	14215
<I/σ(I)>	10.2	1.8
Completeness [%]	96.4	88.9
Redundancy	3.6	3.6
CC(1/2)	0.997	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl