9Z74

X-ray structure of SARS-CoV-2 main protease V186G covalently bound to inhibitor Nirmatrelvir at 1.81 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	45.660, 63.534, 105.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.420 - 1.810
R-factor	0.1657
Rwork	0.164
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.117
Data reduction software	RAPD
Data scaling software	RAPD
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.420	1.870
High resolution limit [Å]	1.810	1.810
Rmeas	0.244
Number of reflections	33380	3279
<I/σ(I)>	8.89	0.8
Completeness [%]	99.9	100
Redundancy	13.2	11.9
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL