8HOM

Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953740
Spacegroup name	C 1 2 1
Unit cell lengths	97.020, 81.493, 51.545
Unit cell angles	90.00, 114.61, 90.00

Refinement procedure

Resolution	29.250 - 1.560
R-factor	0.1711
Rwork	0.170
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.917
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]	29.250	29.250	1.650
High resolution limit [Å]	1.560	4.620	1.560
Rmerge	0.038	0.024	0.573
Rmeas	0.042	0.026	0.617
Number of reflections	52134	2048	8318
<I/σ(I)>	21.68
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	1.000	1.000	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.1 M Tris pH 7.6, 14% v/v ethylene glycol, 7% w/v PEG 8000