8K6C

Crystal structure of SARS-CoV-2 3CLpro M49K/S301P mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-19
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	48.859, 107.074, 54.261
Unit cell angles	90.00, 103.67, 90.00

Refinement procedure

Resolution	29.560 - 2.210
R-factor	0.2308
Rwork	0.228
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.522
Data reduction software	CrysalisPro (1.171.40.73a)
Data scaling software	CrysalisPro (1.171.40.73a)
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.560	2.289
High resolution limit [Å]	2.210	2.210
Rmerge	0.117	0.346
Rmeas	0.129	0.378
Rpim	0.053	0.150
Number of reflections	27130	2692
<I/σ(I)>	16.83	4.56
Completeness [%]	99.8	100
Redundancy	5.9	6.2
CC(1/2)	0.994	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	0.2 M LiSO4, 0.1 M BIS-TRIS, pH 6.6, 17.5% polyethylene glycol 3,350