9M9R

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Mutant del23 in Complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2024-03-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	115.329, 53.733, 45.668
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	34.450 - 2.110
R-factor	0.1812
Rwork	0.176
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nf5
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.450	2.180
High resolution limit [Å]	2.110	2.110
Number of reflections	15898	1434
<I/σ(I)>	11.5
Completeness [%]	95.3	90
Redundancy	4.3
CC(1/2)	0.997	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	100 mM imidazole (pH 8.0) and 10% (v/v) PEG 8000