9CJU

Structure of SARS-CoV-2 main protease in complex with Bofutrelvir in orthorhombic form

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	2024-02-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	67.848, 99.822, 104.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.920 - 1.680
R-factor	0.1763
Rwork	0.175
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	13.872
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.924	1.861
High resolution limit [Å]	1.680	1.681
Rmerge	0.129	1.116
Rmeas	0.140	1.220
Rpim	0.054	0.487
Total number of observations		18288
Number of reflections	59620	2981
<I/σ(I)>	8.4	1.7
Completeness [%]	73.6
Redundancy	6.7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J000854 E10_10: 0.12 M ethylene glycols, 0.1 M Buffer System 3, pH 8.5, 30% v/v Precipitant Mix 2