8K6B

Crystal structure of SARS-CoV-2 3CLpro M49K/M165V mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	I 1 2 1
Unit cell lengths	51.582, 80.113, 90.317
Unit cell angles	90.00, 96.87, 90.00

Refinement procedure

Resolution	29.870 - 1.500
R-factor	0.1966
Rwork	0.196
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.839
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]	29.870	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	1.120
Rmeas	0.051	1.220
Rpim	0.015	0.476
Number of reflections	58288	5781
<I/σ(I)>	28.44	1.57
Completeness [%]	99.9	99.53
Redundancy	10.2	6.3
CC(1/2)	1.000	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	0.2 M BIS-TRIS propane, pH 7.3, 20% polyethylene glycol 4,000