8WSM

NLRP3 NACHT domain in complex with compound 32

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	96.997, 96.997, 266.057
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.000 - 2.700
R-factor	0.2149
Rwork	0.213
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.515
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.000	2.799
High resolution limit [Å]	2.700	2.700
Rmerge	0.016	0.230
Rmeas	0.023	0.320
Rpim	0.016	0.230
Number of reflections	21147	2032
<I/σ(I)>	17.03	2.29
Completeness [%]	99.8	98.98
Redundancy	2	2
CC(1/2)	1.000	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Tris pH 7.5, 1.2 M sodium citrate