8GW3

Crystal structure of human TAK1 kinase domain fused with TAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	64.814, 196.460, 72.415
Unit cell angles	90.00, 115.24, 90.00

Refinement procedure

Resolution	58.630 - 2.050
R-factor	0.2232
Rwork	0.221
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eva
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	XDS (20210323)
Data scaling software	Aimless (1.12.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.500	2.250
High resolution limit [Å]	2.050	2.050
Rpim	0.029	0.490
Number of reflections	70634	3532
<I/σ(I)>	17.9	1.5
Completeness [%]	99.8	53.9
Redundancy	8.9	5.8
CC(1/2)	1.000	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350