6XMK

1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j

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	2020-06-27
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	55.354, 98.631, 58.802
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	28.610 - 1.700
R-factor	0.1807
Rwork	0.179
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (dev_3913)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.077	0.097	0.568
Total number of observations	230552	1657	11116
Number of reflections	64757	469	3370
<I/σ(I)>	8.6	17.7	1.7
Completeness [%]	98.2	99.1	94.8
Redundancy	3.6	3.5	3.3
CC(1/2)	0.994	0.983	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	20% (w/v) PEG 6000, 100 mM Tris, 200 mM NaCl