9EET

Crystal structure of the SARS-CoV-2 nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376

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	2023-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	I 1 2 1
Unit cell lengths	45.097, 53.533, 113.680
Unit cell angles	90.00, 100.84, 90.00

Refinement procedure

Resolution	34.130 - 2.390
R-factor	0.1949
Rwork	0.193
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.700
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]	34.130	2.480
High resolution limit [Å]	2.390	2.390
Rmerge	0.104	0.713
Rmeas	0.123	0.847
Rpim	0.065	0.453
Total number of observations	37006	3654
Number of reflections	10643	1086
<I/σ(I)>	8.5	1.6
Completeness [%]	99.7
Redundancy	3.5	3.4
CC(1/2)	0.996	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG3350, ammonium formate