9CJQ

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

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	45.022, 106.994, 116.522
Unit cell angles	90.00, 99.34, 90.00

Refinement procedure

Resolution	78.330 - 2.240
R-factor	0.223
Rwork	0.221
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	13.890
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]	78.400	2.460
High resolution limit [Å]	2.240	2.240
Rmerge	0.116	0.672
Rmeas	0.134	0.911
Rpim	0.067	0.500
Number of reflections	34334	1717
<I/σ(I)>	5.8	1.6
Completeness [%]	90.5
Redundancy	3.8
CC(1/2)	0.997	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Data were collected for crystals of robot tray J000317: 0.05 M HEPES sodium, pH 7.0, 1% w/v Tryptone, 12% w/v PEG