5V5N

Crystal structure of Takinib bound to TAK1

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	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97914
Spacegroup name	I 2 2 2
Unit cell lengths	58.340, 134.227, 143.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.995 - 2.006
R-factor	0.194
Rwork	0.193
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eva
RMSD bond length	0.003
RMSD bond angle	0.533
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((dev_2341: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.065	0.763
Number of reflections	34990
<I/σ(I)>	28.46	1.59
Completeness [%]	91.8
Redundancy	11.6
CC(1/2)		0.904

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, 10mM DTT. 20% Ethyleneglycol as cryoprotectant.