9EEI

Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	I 1 2 1
Unit cell lengths	45.514, 53.823, 114.930
Unit cell angles	90.00, 100.89, 90.00

Refinement procedure

Resolution	48.580 - 2.760
R-factor	0.2063
Rwork	0.204
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.840
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.430	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.096	0.845
Rmeas	0.115	1.010
Rpim	0.062	0.546
Total number of observations	22871	3079
Number of reflections	6954	957
<I/σ(I)>	7.7	1.4
Completeness [%]	97.0
Redundancy	3.3	3.2
CC(1/2)	0.994	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG3350, sodium formate