9N6L

Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion in Complex with GC373

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-06-07
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	52.769, 81.895, 91.685
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	28.530 - 2.200
R-factor	0.1828
Rwork	0.181
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.879
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]	60.960	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.082	0.274
Rpim	0.047	0.141
Number of reflections	19382	1906
<I/σ(I)>	24.74	4.73
Completeness [%]	97.9	96.3
Redundancy	4.6	4.7
CC(1/2)	0.935	0.950

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