7DPP

SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	97.160, 83.253, 51.688
Unit cell angles	90.00, 115.25, 90.00

Refinement procedure

Resolution	46.750 - 2.100
R-factor	0.1867
Rwork	0.185
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.091	0.055	0.732
Rmeas	0.099	0.059	0.821
Rpim	0.038	0.023	0.363
Total number of observations	142924
Number of reflections	21693	2224	2126
<I/σ(I)>	4.1
Completeness [%]	99.7	100	97.2
Redundancy	6.6	6.7	4.8
CC(1/2)		0.997	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH6, 2%PEG6000, 3% DMSO