8DZ6

Crystal Structure of SARS-CoV-2 Main protease mutant Q189K in complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRUS BEAMLINE MANACA
Synchrotron site	LNLS SIRUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	P 21 21 21
Unit cell lengths	67.782, 101.572, 103.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.515 - 2.366
Rwork	0.229
R-free	0.29610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
RMSD bond length	0.006
RMSD bond angle	1.388
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.520	2.450
High resolution limit [Å]	2.366	2.366
Number of reflections	16996	78
<I/σ(I)>	4.6
Completeness [%]	56.9
Redundancy	5.3
CC(1/2)	0.997	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400