8D4P

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10-90-3-C1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99
Spacegroup name	C 1 2 1
Unit cell lengths	114.643, 53.607, 45.029
Unit cell angles	90.00, 101.86, 90.00

Refinement procedure

Resolution	48.420 - 2.040
R-factor	0.1925
Rwork	0.189
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xbh
RMSD bond length	0.008
RMSD bond angle	1.501
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.080
High resolution limit [Å]	2.040	2.040
Rmerge	0.079	0.393
Rpim		0.222
Number of reflections	16918	823
<I/σ(I)>	20.66	2.15
Completeness [%]	99.0
Redundancy	4
CC(1/2)	0.989	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG 3350, 0.1M KNa Tartrate, 0.005 M MgCl2