4O6L

Crystal Structure of TTK kinase domain with an inhibitor: 401498 (N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide)

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	PIXEL
Collection date	2011-06-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	153.232, 70.260, 106.889
Unit cell angles	90.00, 133.14, 90.00

Refinement procedure

Resolution	38.269 - 2.380
R-factor	0.211
Rwork	0.210
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.268
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.066	0.508
Number of reflections	33229
<I/σ(I)>	14.47	2.03
Completeness [%]	99.3	98.2
Redundancy	6.66	6.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2M Ammonium Sulfate, 0.1M HEPES pH7.5, 25% PEG3350, VAPOR DIFFUSION, temperature 293K