4O91

Crystal Structure of type II inhibitor NG25 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	2013-12-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97926
Spacegroup name	I 2 2 2
Unit cell lengths	58.214, 132.905, 145.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.254 - 2.393
R-factor	0.1786
Rwork	0.177
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.998
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (version 1.8.4-1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	98.130
High resolution limit [Å]	2.350
Rmerge	0.082
Number of reflections	22365
Completeness [%]	98.4

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, VAPOR DIFFUSION, HANGING DROP, temperature 293K