9EEV

Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor Nirmatrelvir (PF-07321332)

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)	1.000000
Spacegroup name	I 1 2 1
Unit cell lengths	44.947, 53.204, 113.698
Unit cell angles	90.00, 101.12, 90.00

Refinement procedure

Resolution	44.020 - 2.400
R-factor	0.2191
Rwork	0.217
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.870	2.270
High resolution limit [Å]	2.210	2.210
Rmerge	0.042	0.895
Rmeas	0.049	1.066
Rpim	0.027	0.572
Total number of observations	44903	3623
Number of reflections	13135	1085
<I/σ(I)>	13.6	1.4
Completeness [%]	97.5
Redundancy	3.4	3.3
CC(1/2)	0.999	0.779

Crystallization Conditions

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