8EYJ

Crystal Structure of uncleaved SARS-CoV-2 Main Protease C145S mutant in complex with Nirmatrelvir

Replaces:  8DG3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	P 21 21 21
Unit cell lengths	67.646, 101.969, 103.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.788 - 1.738
Rwork	0.193
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
RMSD bond length	0.008
RMSD bond angle	1.487
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.969	1.800
High resolution limit [Å]	1.738	1.738
Rmerge	0.070
Rpim		0.476
Number of reflections	53189	267
<I/σ(I)>	8.9	1.4
Completeness [%]	71.5
Redundancy	6.7
CC(1/2)	0.995	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES pH 6.7, 5% DMSO, 8% PEG 4000