9VF2

Spirooxindole inhibitor CG-1059 complexed with SARS-Cov-2 3CL protease

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2022-08-18
Detector	RIGAKU
Wavelength(s)	1.54187
Spacegroup name	I 1 2 1
Unit cell lengths	45.090, 53.930, 114.135
Unit cell angles	90.00, 100.78, 90.00

Refinement procedure

Resolution	27.516 - 1.970
Rwork	0.229
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.523
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.516	2.040
High resolution limit [Å]	1.970	1.970
Number of reflections	17881	1879
<I/σ(I)>	12.68
Completeness [%]	91.7
Redundancy	3.2
CC(1/2)	0.996	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M LiCl, 0.1 M Bis-Tris pH 6.5, 13%(w/v) polyethylene glycol 8000