7T48

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c

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	C 1 2 1
Unit cell lengths	113.661, 52.591, 46.310
Unit cell angles	90.00, 102.94, 90.00

Refinement procedure

Resolution	39.600 - 1.900
R-factor	0.185
Rwork	0.182
R-free	0.24200
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]	47.510	47.510	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.096	0.051	0.881
Total number of observations	70653	660	4291
Number of reflections	20929	211	1316
<I/σ(I)>	8.4	16.8	2
Completeness [%]	99.0	98.7	96.9
Redundancy	3.4	3.1	3.3
CC(1/2)	0.993	0.996	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% (w/v) PEG 3350, 100 mM Hepes, 200 mM lithium sulfate