8DZC

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17

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	45.750, 53.290, 113.226
Unit cell angles	90.00, 101.28, 90.00

Refinement procedure

Resolution	48.090 - 2.200
R-factor	0.2163
Rwork	0.215
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rn0
RMSD bond length	0.007
RMSD bond angle	1.534
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]	48.090	48.040	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.060	0.052	0.183
Rmeas	0.068	0.060	0.208
Rpim	0.031	0.029	0.095
Total number of observations		879	5126
Number of reflections	13375	212	1162
<I/σ(I)>	15.7	24.7	6.7
Completeness [%]	97.8	98.7	98.7
Redundancy	4.4	4.1	4.4
CC(1/2)	0.996	0.993	0.967

Crystallization Conditions

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