7CLH

Crystal structure of TTK kinase domain in complex with compound 19

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	2019-12-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	70.801, 109.907, 113.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.020 - 2.900
R-factor	0.2104
Rwork	0.203
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4w
RMSD bond length	0.009
RMSD bond angle	1.068
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	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.083	0.805
Number of reflections	10056	502
<I/σ(I)>	20.286
Completeness [%]	99.5
Redundancy	7.4
CC(1/2)	1.000	0.856

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