7M03

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c

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	2020-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.022, 98.612, 58.339
Unit cell angles	90.00, 107.40, 90.00

Refinement procedure

Resolution	36.910 - 2.000
R-factor	0.1861
Rwork	0.183
R-free	0.24880
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]	49.310	49.310	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.064	0.034	0.723
Total number of observations	136296	1645	10474
Number of reflections	39124	473	2964
<I/σ(I)>	10.3	31.2	1.8
Completeness [%]	97.4	99.2	99.9
Redundancy	3.5	3.5	3.5
CC(1/2)	0.998	0.998	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% w/v PEG2000 MME, 100 mM potassium thiocyanate