7CHN

Crystal structure of TTK kinase domain in complex with compound 9

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	70.615, 110.875, 113.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.020 - 2.400
R-factor	0.2094
Rwork	0.204
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4w
RMSD bond length	0.008
RMSD bond angle	0.972
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	2.440
High resolution limit [Å]	2.400	2.400
Rmerge		0.668
Number of reflections	17566	844
<I/σ(I)>	39.958
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	1.000	0.911

Crystallization Conditions

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