8IFQ

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

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	2022-11-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	45.564, 63.918, 105.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.100 - 1.960
R-factor	0.1809
Rwork	0.179
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.650	2.070
High resolution limit [Å]	1.960	1.960
Rmerge	0.096	0.529
Rmeas	0.105	0.576
Rpim	0.041	0.227
Total number of observations	137534	20148
Number of reflections	21763	3210
<I/σ(I)>	14.5	3.5
Completeness [%]	95.4
Redundancy	6.3	6.3
CC(1/2)	0.998	0.894

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