9BO4

Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 1 21 1
Unit cell lengths	45.640, 53.700, 114.410
Unit cell angles	90.00, 100.54, 90.00

Refinement procedure

Resolution	39.280 - 2.280
R-factor	0.1967
Rwork	0.194
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.671
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.280	2.361
High resolution limit [Å]	2.280	2.280
Rmerge	0.157	1.724
Number of reflections	24919	2444
<I/σ(I)>	8.56	1.18
Completeness [%]	98.7	99.11
Redundancy	6.9	7.1
CC(1/2)	0.997	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	20% v/v 2-Propanol, 0.1 M MES monohydrate, 20% w/v Polyethylene glycol monomethyl ether 2,000