7MB2

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144

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	47.620, 104.500, 52.510
Unit cell angles	90.00, 104.05, 90.00

Refinement procedure

Resolution	46.200 - 1.890
R-factor	0.1688
Rwork	0.167
R-free	0.21040
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]	46.200	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.110	0.543
Rpim	0.059	0.289
Number of reflections	39442	3850
<I/σ(I)>	8	2.4
Completeness [%]	99.5	97.9
Redundancy	4.3	4.3
CC(1/2)	0.798	0.798

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