7DPV

SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin

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	2020-05-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	88.647, 68.050, 102.394
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	44.340 - 2.350
R-factor	0.2037
Rwork	0.202
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.283	0.089	0.808
Rmeas	0.319	0.099	0.949
Rpim	0.144	0.043	0.490
Total number of observations	208908
Number of reflections	50801	5257	4912
<I/σ(I)>	3.5
Completeness [%]	99.5	99.9	97.1
Redundancy	4.1	4.7	3.1
CC(1/2)		0.993	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM MES, pH6, 20% PEG6000, 3% DMSO