9BO6

Crystal Structure of A173V/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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920085
Spacegroup name	P 21 21 2
Unit cell lengths	45.372, 63.359, 105.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.430 - 1.610
R-factor	0.1927
Rwork	0.191
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.190
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]	34.430	1.671
High resolution limit [Å]	1.610	1.610
Rmerge	0.161
Number of reflections	40030	3908
<I/σ(I)>	9.2	0.55
Completeness [%]	99.9	99.44
Redundancy	11.6	8.9
CC(1/2)	0.997	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	294	0.1 M Sodium acetate trihydrate pH 4.0, 10% v/v Jeffamine M-600 pH 7.0