5VI4

IL-33/ST2/IL-1RAcP ternary complex structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03322
Spacegroup name	I 1 2 1
Unit cell lengths	106.314, 107.332, 176.036
Unit cell angles	90.00, 107.27, 90.00

Refinement procedure

Resolution	29.681 - 2.792
R-factor	0.2149
Rwork	0.212
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kc3 4yfd
RMSD bond length	0.010
RMSD bond angle	1.185
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.681	29.680	2.890
High resolution limit [Å]	2.790	10.810	2.790
Rmerge	0.108	0.025	1.130
Rmeas	0.117	0.027	1.222
Rpim	0.044	0.011	0.460
Number of reflections	46553
<I/σ(I)>	15
Completeness [%]	99.0	95	93.9
Redundancy	6.9	6.5	6.8
CC(1/2)	0.998	0.999	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	16% PEG 3350, 0.2 M NaMalonate, pH 6, 0.2 M NaThiocyanate