9NME

SARS-CoV-2 3CLPro in complex with 2-[2-hydroxy-3-(4-isoquinolyl)-4-oxo-6-(trifluoromethyl)-1H-quinolin-8-yl]benzonitrile

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	115.165, 54.091, 44.646
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	56.510 - 1.600
R-factor	0.1902
Rwork	0.189
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.902
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.510	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	35399	3486
<I/σ(I)>	11.21
Completeness [%]	99.2
Redundancy	7
CC(1/2)	0.998	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, 25% PEG 3350