8DZB

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	I 1 2 1
Unit cell lengths	45.780, 52.550, 113.537
Unit cell angles	90.00, 100.23, 90.00

Refinement procedure

Resolution	47.600 - 1.850
R-factor	0.1846
Rwork	0.183
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rn1
RMSD bond length	0.011
RMSD bond angle	1.660
Data reduction software	iMOSFLM
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.600	47.600	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.087	0.044	0.443
Rmeas	0.101	0.051	0.520
Rpim	0.049	0.025	0.266
Number of reflections	21495	188	1354
<I/σ(I)>	9.8
Completeness [%]	94.7	89.9	97.2
Redundancy	3.7	3.6	3.7
CC(1/2)	0.994	0.997	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5