8DZ2

Crystal Structure of SARS-CoV-2 Main protease 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	67.319, 97.536, 102.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.701 - 2.129
Rwork	0.189
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
RMSD bond length	0.009
RMSD bond angle	1.550
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]	70.701	2.206
High resolution limit [Å]	2.129	2.129
Number of reflections	37960	3779
<I/σ(I)>	8.6	2.3
Completeness [%]	98.6
Redundancy	5.1
CC(1/2)	0.990	0.763

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