9N6J

Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-06-04
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	52.532, 82.590, 91.323
Unit cell angles	90.00, 95.30, 90.00

Refinement procedure

Resolution	25.230 - 1.850
R-factor	0.1912
Rwork	0.190
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.859
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.140	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.113	0.702
Rpim	0.064	0.364
Number of reflections	32946	3264
<I/σ(I)>	13.2	0.97
Completeness [%]	99.3	98.2
Redundancy	4.5	4.5
CC(1/2)	0.919	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5