9UOQ

Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 8

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	45.706, 63.581, 105.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.640 - 1.890
R-factor	0.2175
Rwork	0.215
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.819
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.640	1.990
High resolution limit [Å]	1.890	1.890
Rmerge	0.313	3.677
Rmeas	0.329	3.903
Rpim	0.098	1.285
Total number of observations	289020	33830
Number of reflections	25434	3666
<I/σ(I)>	7.9	1.2
Completeness [%]	100.0
Redundancy	11.4	9.2
CC(1/2)	0.995	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2-8% PEG6000, 100 mM MES, pH 6.0-7.25, 3% DMSO