9CJT

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

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	2023-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979493
Spacegroup name	C 1 2 1
Unit cell lengths	113.630, 53.886, 45.090
Unit cell angles	90.00, 102.20, 90.00

Refinement procedure

Resolution	34.220 - 1.920
R-factor	0.2301
Rwork	0.228
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	10.109
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]	34.300	2.130
High resolution limit [Å]	1.920	1.920
Rmerge	0.054	0.600
Rmeas	0.064	0.717
Rpim	0.035	0.389
Number of reflections	13817	691
<I/σ(I)>	7.2
Completeness [%]	85.5
Redundancy	3.2
CC(1/2)	0.998	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J582,D03_10: 0.1 M MMT, pH 6.0, 25% w/v PEG1500