9CMJ

Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (L50F, E166V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-06-08
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	45.336, 54.230, 113.069
Unit cell angles	90.00, 100.66, 90.00

Refinement procedure

Resolution	27.780 - 2.100
R-factor	0.1915
Rwork	0.189
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.714
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.560	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.110	0.747
Number of reflections	15885	1591
<I/σ(I)>	10.37	0.95
Completeness [%]	99.9	100
Redundancy	4.4	4.6
CC(1/2)	0.981	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding