7LZU

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b

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	2020-08-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.397, 98.967, 59.152
Unit cell angles	90.00, 108.34, 90.00

Refinement procedure

Resolution	37.120 - 1.600
R-factor	0.1789
Rwork	0.178
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.830	48.830	1.630
High resolution limit [Å]	1.600	8.620	1.600
Rmerge	0.054	0.043	0.352
Total number of observations	260948	1882	7619
Number of reflections	77930	537	3062
<I/σ(I)>	12.5	26.6	2.4
Completeness [%]	97.8	99.1	75.6
Redundancy	3.3	3.5	2.5
CC(1/2)	0.997	0.995	0.855

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