8HOZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-01-10
Detector	DECTRIS EIGER R 1M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 2
Unit cell lengths	45.667, 63.546, 104.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.320 - 2.830
R-factor	0.2327
Rwork	0.230
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.486
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]	54.320	54.320	3.000
High resolution limit [Å]	2.830	8.390	2.830
Rmerge	0.217	0.109	0.820
Rmeas	0.233	0.118	0.880
Number of reflections	7728	345	1223
<I/σ(I)>	8.55
Completeness [%]	99.7
Redundancy	7.3
CC(1/2)	0.986	0.991	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v ethylene glycol, 10% w/v PEG 8000