9BO7

Crystal Structure of L50F 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-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P 21 21 2
Unit cell lengths	45.497, 64.164, 105.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.750 - 1.540
R-factor	0.191
Rwork	0.189
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.807
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]	40.750	1.597
High resolution limit [Å]	1.540	1.540
Rmerge	0.182	1.455
Number of reflections	42592	3915
<I/σ(I)>	8.7	0.74
Completeness [%]	91.5	85.56
Redundancy	11.7	6.1
CC(1/2)	0.997	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	0.1 M MES monohydrate pH 6.0, 20% v/v Jeffamine M-600 pH 7.0