8XWT

Crystal structure of SARS-CoV-2 3CLpro-L50F mutant with its peptidyl substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-05
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.541
Spacegroup name	I 1 2 1
Unit cell lengths	54.570, 81.222, 87.056
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	29.840 - 1.700
R-factor	0.2167
Rwork	0.215
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.239
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]	29.840	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.058	0.320
Rmeas	0.061	0.352
Rpim	0.018	0.146
Number of reflections	41481	4126
<I/σ(I)>	32.01	3.58
Completeness [%]	98.8	99.88
Redundancy	9.9	5.7
CC(1/2)	0.999	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.05 M HEPES, pH = 7.0, 1% w/v Tryptone, 1 mM NaN3, 20% w/v PEG 3350