7TOB

Crystal structure of the SARS-CoV-2 Omicron main protease (Mpro) in complex with inhibitor GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54056
Spacegroup name	I 1 2 1
Unit cell lengths	45.186, 52.987, 113.006
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	26.210 - 2.050
R-factor	0.1737
Rwork	0.172
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lyh
RMSD bond length	0.010
RMSD bond angle	1.543
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.210	26.200	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.077	0.062	0.499
Rmeas	0.092	0.083	0.613
Rpim	0.050	0.055	0.352
Total number of observations		436	3651
Number of reflections	16446	186	1252
<I/σ(I)>	9.4	19.9	2.2
Completeness [%]	99.2	89.5	98.4
Redundancy	3.3	2.3	2.9
CC(1/2)	0.992	0.959	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.2 M KNO3