9PAB

Crystal structure of HCoV HKU1 3CLpro with ALG-097608 (inhibitor 1)

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	2024-03-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92019
Spacegroup name	I 2 2 2
Unit cell lengths	98.172, 107.155, 131.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.570 - 2.210
R-factor	0.2147
Rwork	0.212
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.570	2.280
High resolution limit [Å]	2.210	2.210
Rmerge	0.200	1.700
Rmeas	0.425	0.900
Rpim	0.129	0.810
Number of reflections	34621	4295
<I/σ(I)>	6.6
Completeness [%]	96.6
Redundancy	12.6	12.3
CC(1/2)	0.987	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M Sodium Bromide, 0.1 M Bis-Tris propane and 20% PEG3350