8HOL

Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-10
Detector	DECTRIS EIGER X 1M
Wavelength(s)	0.979183
Spacegroup name	C 1 2 1
Unit cell lengths	97.702, 81.615, 51.720
Unit cell angles	90.00, 114.81, 90.00

Refinement procedure

Resolution	42.290 - 1.820
R-factor	0.1797
Rwork	0.178
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.984
Data reduction software	AutoProcess
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (v1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.290	42.290	1.930
High resolution limit [Å]	1.820	5.420	1.820
Rmerge	0.079	0.049	0.796
Rmeas	0.085	0.053	0.908
Number of reflections	32849	1292	4976
<I/σ(I)>	13.43
Completeness [%]	98.5
Redundancy	3.8
CC(1/2)	0.998	0.998	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.1 M Tris pH 7.0, 16% v/v ethylene glycol, 8% w/v PEG 8,000