5J7S

Crystal structure of SM1-71 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	2015-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97932
Spacegroup name	I 2 2 2
Unit cell lengths	58.234, 134.060, 146.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.499 - 2.368
R-factor	0.2288
Rwork	0.228
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o91
RMSD bond length	0.008
RMSD bond angle	0.846
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.420
High resolution limit [Å]	2.368	2.368
Rmerge	0.129	1.486
Number of reflections	23015
<I/σ(I)>	17.8	0.88
Completeness [%]	98.4
Redundancy	10.3

Crystallization Conditions

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