9CJO

X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants

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 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	113.206, 53.666, 45.195
Unit cell angles	90.00, 101.55, 90.00

Refinement procedure

Resolution	48.310 - 2.330
R-factor	0.2298
Rwork	0.227
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.422
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]	48.310	2.570
High resolution limit [Å]	2.320	2.320
Rmerge	0.146	0.633
Rmeas	0.178	0.762
Rpim	0.093	0.418
Number of reflections	6193	310
<I/σ(I)>	4.6
Completeness [%]	82.8
Redundancy	3.5
CC(1/2)	0.989	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J313: 0.1 M succinic acid, pH 7.0, 15% w/v PEG3350