8GTW

SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26

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	51.616, 81.708, 89.079
Unit cell angles	90.00, 97.19, 90.00

Refinement procedure

Resolution	31.560 - 1.850
R-factor	0.1995
Rwork	0.198
R-free	0.22740
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.167	0.096	1.362
Rmeas	0.182	0.104	1.507
Rpim	0.071	0.040	0.637
Total number of observations	390051
Number of reflections	62946	6410	6266
<I/σ(I)>	4.2
Completeness [%]	99.9	99.9	99.8
Redundancy	6.2	6.7	5.5
CC(1/2)		0.994	0.724

Crystallization Conditions

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