8K6D

Crystal structure of SARS-CoV-2 3CLpro M49K/S301P mutant in complex with WU-04

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-19
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	I 1 2 1
Unit cell lengths	51.571, 81.354, 89.567
Unit cell angles	90.00, 97.30, 90.00

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.1633
Rwork	0.163
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.149
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]	30.000	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.057	0.245
Rmeas	0.060	0.266
Rpim	0.017	0.103
Number of reflections	44111	4387
<I/σ(I)>	33.21	6.49
Completeness [%]	100.0	100
Redundancy	10.5	6.6
CC(1/2)	0.999	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium formate, 12% polyethylene glycol 3,350