9N6M

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-07-25
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	52.481, 82.473, 91.370
Unit cell angles	90.00, 95.42, 90.00

Refinement procedure

Resolution	26.120 - 2.000
R-factor	0.18
Rwork	0.178
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	61.100	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.102	0.618
Rpim	0.051	0.293
Number of reflections	26247	2629
<I/σ(I)>	14.21	1.7
Completeness [%]	99.9	99.8
Redundancy	5.5	5.3
CC(1/2)	0.951	0.670

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