5JK3

Crystal structure of TL11-128 bound to TAK1-TAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97932
Spacegroup name	I 2 2 2
Unit cell lengths	58.272, 133.585, 144.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.381 - 2.371
R-factor	0.2363
Rwork	0.235
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yiy
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.370	2.370
Rmerge	0.090	0.805
Number of reflections	21503
<I/σ(I)>	17.19	2.05
Completeness [%]	93.7	69.7
Redundancy	5.9	4.8
CC(1/2)		0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0