8K67

Crystal structure of SARS-CoV-2 3CLpro 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	2021-10-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	I 1 2 1
Unit cell lengths	44.697, 53.628, 114.183
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	28.010 - 2.200
R-factor	0.2125
Rwork	0.208
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.459
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]	28.010	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.140	0.457
Rmeas	0.166	0.536
Rpim	0.087	0.277
Number of reflections	13558	1331
<I/σ(I)>	10.53	2.89
Completeness [%]	99.4	98.95
Redundancy	3.4	3.4
CC(1/2)	0.968	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	293	0.2 M BICINE, pH 8.1, 20% polyethylene glycol 4,000