5N93

TTK kinase domain in complex with TC-Mps1-12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	I 2 2 2
Unit cell lengths	71.100, 107.520, 112.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.310 - 2.100
R-factor	0.21814
Rwork	0.216
R-free	0.26798
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Amore
RMSD bond length	0.014
RMSD bond angle	1.718
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]	60.170	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.044	0.728
Rpim	0.025	0.464
Number of reflections	25288	8825
<I/σ(I)>	11.5	1.4
Completeness [%]	98.9	97.4
Redundancy	4.2	4.4
CC(1/2)	0.999	0.650

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.pH 6.3