7ALV

Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 61 2 2
Unit cell lengths	96.180, 96.180, 262.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	79.390 - 2.835
R-factor	0.2154
Rwork	0.213
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5irn 4kxf
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (20-MAY-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.394	79.394	3.147
High resolution limit [Å]	2.830	9.329	2.835
Rmerge	0.255
Rmeas	0.289	0.038	2.366
Rpim	0.060	0.010	0.550
Number of reflections	12189	609	609
<I/σ(I)>	12.9	52.4	1.7
Completeness [%]	100.0	99.8	13.1
Redundancy	18.7	15.4	18
CC(1/2)	0.999	0.999	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M Hepes pH 7.5, 1.4M SodiumCitrate