8GTV

SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-07

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	51.647, 82.133, 89.123
Unit cell angles	90.00, 96.76, 90.00

Refinement procedure

Resolution	43.500 - 1.800
R-factor	0.2251
Rwork	0.224
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.091	0.055	1.016
Rmeas	0.099	0.060	1.120
Rpim	0.038	0.023	0.462
Total number of observations	444273
Number of reflections	68497	6972	6807
<I/σ(I)>	3.8
Completeness [%]	99.8	99.9	99.1
Redundancy	6.5	6.7	5.5
CC(1/2)		0.997	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO