2YIY

Crystal structure of compound 8 bound to TAK1-TAB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Spacegroup name	I 2 2 2
Unit cell lengths	58.401, 133.422, 145.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.040 - 2.490
R-factor	0.1911
Rwork	0.188
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eva
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.9.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.420	2.620
High resolution limit [Å]	2.490	2.490
Rmerge	0.080	0.500
Number of reflections	17628
<I/σ(I)>	16.6	4.8
Completeness [%]	86.6	90
Redundancy	5.4	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		0.1 M TRIS-HCL PH 7.5, 0.6 M SODIUM CITRATE, 0.2 M NACL, 10 MM DTT.