8K6A

Crystal structure of SARS-CoV-2 3CLpro 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	2021-11-02
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	I 1 2 1
Unit cell lengths	44.619, 53.404, 113.384
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	27.870 - 2.000
R-factor	0.1848
Rwork	0.179
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.935
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]	27.870	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.089	0.302
Rmeas	0.101	0.339
Rpim	0.045	0.153
Number of reflections	17820	1750
<I/σ(I)>	14.69	3.85
Completeness [%]	99.7	99.6
Redundancy	4.9	4.7
CC(1/2)	0.996	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	0.2 M BIS-TRIS, pH 6.6, 20% polyethylene glycol 4,000