9PAM

Crystal structure of HCoV-OC43 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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.902
Spacegroup name	I 2 2 2
Unit cell lengths	96.134, 107.018, 130.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 2.310
R-factor	0.209
Rwork	0.206
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.992
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.410	2.390
High resolution limit [Å]	2.310	2.310
Number of reflections	28831	2005
<I/σ(I)>	2.1
Completeness [%]	99.3
Redundancy	10
CC(1/2)	0.900	0.620

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