9N6N

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-07-11
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	52.338, 82.365, 91.088
Unit cell angles	90.00, 95.44, 90.00

Refinement procedure

Resolution	30.480 - 1.850
R-factor	0.1759
Rwork	0.174
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.197
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.970	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.102	0.569
Rpim	0.058	0.355
Number of reflections	32821	3285
<I/σ(I)>	18.96	1.47
Completeness [%]	99.9	99.8
Redundancy	4.3	3.3
CC(1/2)	0.954	0.674

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