9MA6

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Mutant del23T45I in Complex with Nirmatrelvir (P21 space group)

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)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	45.614, 53.606, 115.504
Unit cell angles	90.00, 101.40, 90.00

Refinement procedure

Resolution	34.340 - 2.360
R-factor	0.2062
Rwork	0.202
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nf5
RMSD bond length	0.003
RMSD bond angle	0.646
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]	50.000	2.430
High resolution limit [Å]	2.350	2.350
Number of reflections	22740	22740
<I/σ(I)>	13.4
Completeness [%]	90.2
Redundancy	3.9
CC(1/2)	0.996	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	200 mM ammonium acetate and 20% (v/v) PEG 3350