7NW2

Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9126
Spacegroup name	P 21 21 21
Unit cell lengths	67.449, 99.748, 103.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.870 - 2.100
R-factor	0.1939
Rwork	0.192
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kfi
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.870	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.084	0.497
Rmeas	0.091	0.538
Rpim	0.035	0.203
Number of reflections	39531	5763
<I/σ(I)>	14.7	3.3
Completeness [%]	95.1	96.4
Redundancy	6.7	6.8
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	11% PEG 4K, 5% DMSO, 0.1M MES pH 6.5