9PJF

GII.4 Human Norovirus 3CL protease bound to compound 27

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 2
Unit cell lengths	60.683, 63.945, 96.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.260 - 1.470
R-factor	0.1627
Rwork	0.162
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.558
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.260	1.500
High resolution limit [Å]	1.470	1.470
Number of reflections	64564	3126
<I/σ(I)>	19.4
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	1.000	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.2 M Na formate, 0.1 M BICINE pH 8.5, 20% PEG MME 5K