7DPU

SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-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	2020-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	44.258, 53.798, 115.062
Unit cell angles	90.00, 100.96, 90.00

Refinement procedure

Resolution	48.570 - 1.750
R-factor	0.1664
Rwork	0.165
R-free	0.19900
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_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.112	0.058	1.071
Rmeas	0.122	0.063	1.161
Rpim	0.046	0.024	0.443
Total number of observations	358834
Number of reflections	52638	5496	5071
<I/σ(I)>	4.9
Completeness [%]	97.7	99.2	95.3
Redundancy	6.8	6.6	6.7
CC(1/2)		0.997	0.760

Crystallization Conditions

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