9CJP

X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants in complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-14
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	48.095, 105.665, 53.100
Unit cell angles	90.00, 103.61, 90.00

Refinement procedure

Resolution	52.830 - 1.710
R-factor	0.1822
Rwork	0.180
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.729
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.830	1.930
High resolution limit [Å]	1.700	1.700
Rmerge	0.071	0.470
Rmeas	0.085	0.585
Rpim	0.047	0.343
Number of reflections	32792	1640
<I/σ(I)>	6.1
Completeness [%]	91.5
Redundancy	3
CC(1/2)	0.996	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J309: 0.1 M Buffer System 3, pH 8.5, 0.09M NPS, 50% v/v Precipitant Mix 4, MD Morpheus MD1-47