8K68

Crystal structure of SARS-CoV-2 3CLpro M49K 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	51.526, 81.617, 90.215
Unit cell angles	90.00, 96.94, 90.00

Refinement procedure

Resolution	30.160 - 1.500
R-factor	0.1948
Rwork	0.194
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.168
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]	30.160	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.060	1.044
Rmeas	0.063
Rpim	0.018	0.436
Number of reflections	59233	5920
<I/σ(I)>	24.16	1.68
Completeness [%]	99.6	99.41
Redundancy	10.1	6.4
CC(1/2)	1.000	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2 M BIS-TRIS, pH 6.0, 20% w/v polyethylene glycol 4,000