9SFG

Crystal structure of NLRP3 in complex with inhibitor NP3-742

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	96.150, 96.150, 260.655
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.070 - 3.200
R-factor	0.2143
Rwork	0.211
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.268
High resolution limit [Å]	3.200	3.200
Number of reflections	12355	586
<I/σ(I)>	6.5
Completeness [%]	100.0
Redundancy	17.9
CC(1/2)	0.994	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	protein: well = 1: 1 well: 1.94 M Ammonium citrate pH 7.0 protein: 7 mg/ml, 1mM inhibitor co-complex