9BNV

Crystal Structure of A173V SARS-CoV-2 Main Protease

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	2023-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.919764
Spacegroup name	C 1 2 1
Unit cell lengths	114.654, 53.649, 44.743
Unit cell angles	90.00, 101.31, 90.00

Refinement procedure

Resolution	31.700 - 1.670
R-factor	0.2045
Rwork	0.202
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.261
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.700	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.095	1.541
Number of reflections	27722	2895
<I/σ(I)>	6.81	0.91
Completeness [%]	89.0	94.54
Redundancy	3.6	3.5
CC(1/2)	0.995	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	0.1 M Imidazole, 20% w/v Polyethylene glycol 6,000