6N6O

Crystal structure of the human TTK in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-02
Detector	RAYONIX MX-300
Wavelength(s)	0.9794
Spacegroup name	P 32 2 1
Unit cell lengths	71.410, 71.410, 122.491
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.840 - 2.600
R-factor	0.2021
Rwork	0.200
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.746
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.843	61.245	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.030	0.557
Rmeas	0.072	0.033	0.600
Rpim	0.027	0.013	0.218
Total number of observations	84416
Number of reflections	11650	427	1683
<I/σ(I)>	16.8	19.1	1.4
Completeness [%]	100.0	99.2	100
Redundancy	7.2	6.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	100mM Tris pH 8.5, 300mM Sodium Acetate, 8% PEG 20k, 8% PEG 500 MME