7LKV

1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	55.594, 98.875, 58.955
Unit cell angles	90.00, 108.33, 90.00

Refinement procedure

Resolution	46.560 - 1.550
R-factor	0.178
Rwork	0.176
R-free	0.20840
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]	46.560	46.560	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.072	0.043	0.699
Total number of observations	299258	1903	15163
Number of reflections	86929	554	4248
<I/σ(I)>	8.9	24.2	1.8
Completeness [%]	99.4	98.5	99.3
Redundancy	3.4	3.4	3.6
CC(1/2)	0.996	0.995	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol