7CJA

Crystal structure of TTK kinase domain in complex with compound 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	70.644, 110.536, 112.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.880 - 2.490
R-factor	0.2117
Rwork	0.207
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4w
RMSD bond length	0.009
RMSD bond angle	1.049
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.052	0.500
Number of reflections	15703	779
<I/σ(I)>	38.167
Completeness [%]	99.9
Redundancy	7.3
CC(1/2)	0.997	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294.15	7-9% PEG 10000 0.08-0.14 M magnesium acetate 0.1 M MES pH 6.0