4JT3

Crystal Structure of TTK kinase domain with an inhibitor: 400740

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-30
Detector	RAYONIX MX-300
Wavelength(s)	0.9794
Spacegroup name	I 2 2 2
Unit cell lengths	70.750, 105.931, 113.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.780 - 2.200
R-factor	0.2388
Rwork	0.238
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.052	0.546
Number of reflections	21849
<I/σ(I)>	18.3	2
Completeness [%]	99.5	99.2
Redundancy	7.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.53	293	0.2M NaCl 0.1M Na/K phosphate pH 5.53 6% PEG5000 MME 2.5% Glycerol 3% ethylene glycol, VAPOR DIFFUSION, temperature 293K