7T49

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.309, 98.328, 58.795
Unit cell angles	90.00, 108.15, 90.00

Refinement procedure

Resolution	33.440 - 1.750
R-factor	0.192
Rwork	0.190
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20RC2_4402)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.160	49.160	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.059	0.029	0.669
Total number of observations	201886	1494	11293
Number of reflections	59451	446	3306
<I/σ(I)>	10.1	26.6	1.8
Completeness [%]	98.9	97.3	99.3
Redundancy	3.4	3.3	3.4
CC(1/2)	0.998	0.998	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	25 % (w/v) PEG 1500, 100 MMT