7CHM

Crystal structure of TTK kinase domain in complex with compound 8

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]	294.15
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	70.492, 108.975, 113.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.890 - 2.650
R-factor	0.2122
Rwork	0.208
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4w
RMSD bond length	0.010
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge		0.710
Rpim		0.301
Number of reflections	13070	655
<I/σ(I)>	35.351
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.992	0.852

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