7CIL

Crystal structure of TTK kinase domain in complex with compound 7

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	70.458, 110.175, 113.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.950 - 2.300
R-factor	0.2134
Rwork	0.210
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4w
RMSD bond length	0.008
RMSD bond angle	0.983
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	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	19865	132016
<I/σ(I)>	47.265
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.987	0.913

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