9PAN

Crystal structure of IBV-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	2024-09-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.902
Spacegroup name	P 31 2 1
Unit cell lengths	101.189, 101.189, 162.616
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.080 - 1.500
R-factor	0.1749
Rwork	0.174
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.897
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]	34.080	1.510
High resolution limit [Å]	1.500	1.500
Number of reflections	154209	5074
<I/σ(I)>	2.1
Completeness [%]	98.3
Redundancy	2.5
CC(1/2)	0.950	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium acetate, 0.1 M Bis-Tris pH5.5 and 25% PEG3350