9BNW

Crystal Structure of A173V/L50F 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	112.634, 52.778, 44.865
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	30.970 - 1.300
R-factor	0.1802
Rwork	0.179
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.967
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]	30.970	1.322
High resolution limit [Å]	1.300	1.300
Rmerge	0.055	1.546
Number of reflections	54380	2842
<I/σ(I)>	13.7	0.8
Completeness [%]	86.2	90.1
Redundancy	6.4	4.2
CC(1/2)	0.999	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1 M HEPES, 30% w/v Polyethylene glycol 1,000