9PAL

Crystal structure of HCoV-HKU1 3CLpro with ALG-097655 (Inhibitor 2)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97935
Spacegroup name	I 2 2 2
Unit cell lengths	98.642, 107.796, 131.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 2.540
R-factor	0.2125
Rwork	0.209
R-free	0.28890
Structure solution method	MIRAS
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.660	2.530
High resolution limit [Å]	2.510	2.510
Number of reflections	23414	3000
<I/σ(I)>	2.5
Completeness [%]	98.3
Redundancy	13.5
CC(1/2)	0.950	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M Potassium thiocyanate, 0.1 M Bis-Tris pH 8.5 and 20% PEG3350