6LZE

The crystal structure of COVID-19 main protease in complex with an inhibitor 11a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	97.696, 80.938, 51.738
Unit cell angles	90.00, 114.27, 90.00

Refinement procedure

Resolution	47.165 - 1.505
R-factor	0.1768
Rwork	0.176
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.014
RMSD bond angle	1.327
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.165	47.165	1.540
High resolution limit [Å]	1.500	6.730	1.510
Rmerge	0.042	0.028	0.555
Rmeas	0.050	0.033	0.677
Number of reflections	57378	1273	6991
<I/σ(I)>	13.99	36.7	1.8
Completeness [%]	98.0	97.8	82.2
Redundancy	3.287	3.578	2.746
CC(1/2)	0.999	0.998	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K