7M04

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c

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	2021-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.299, 98.825, 58.856
Unit cell angles	90.00, 108.00, 90.00

Refinement procedure

Resolution	46.430 - 1.750
R-factor	0.1819
Rwork	0.180
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.710	48.710	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.057	0.029	0.755
Total number of observations	207639	1510	11644
Number of reflections	60377	445	3353
<I/σ(I)>	12.2	37.6	1.8
Completeness [%]	99.7	97.5	100
Redundancy	3.4	3.4	3.5
CC(1/2)	0.998	0.997	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% w/v PEG5000 MME, 100 mM Bis-Tris