9CJS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
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	113.176, 53.486, 44.935
Unit cell angles	90.00, 102.39, 90.00

Refinement procedure

Resolution	48.150 - 2.090
R-factor	0.2159
Rwork	0.213
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.445
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]	48.200	2.320
High resolution limit [Å]	2.090	2.090
Rmerge	0.208	1.160
Rmeas	0.273	1.580
Rpim	0.140	0.800
Number of reflections	9805	490
<I/σ(I)>	4.9
Completeness [%]	88.8	45.4
Redundancy	3.6	3.6
CC(1/2)	0.952	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J000582,D04_00, MD ECO PACT premiet HT96 Eco: 0.1 M MMT, pH 7.0, 25% w/v PEG1500