5N87

TTK kinase domain in complex with NTRC 0066-0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	71.090, 112.230, 113.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.340 - 2.290
R-factor	0.19979
Rwork	0.198
R-free	0.23829
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n7v
RMSD bond length	0.007
RMSD bond angle	1.232
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.340	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.044	0.659
Rpim	0.020	0.295
Number of reflections	20883	2020
<I/σ(I)>	20.5
Completeness [%]	99.9	100
Redundancy	6.6	6.9
CC(1/2)	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	32 - 37% PEG400 (Acros, Geel, Belgium), 0.1 M Na/K phosphate pH 6.3 and 250 mM NaCl.