7JXY

Structure of TTBK1 kinase domain in complex with Compound 18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	93
Detector technology	PIXEL
Collection date	2017-08-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 43 21 2
Unit cell lengths	87.280, 87.280, 151.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.840 - 2.150
R-factor	0.2024
Rwork	0.200
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nfm
RMSD bond length	0.005
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.100	2.150
Rmerge	0.180
Number of reflections	36437	5120
<I/σ(I)>	17.9
Completeness [%]	99.0
Redundancy	12.7
CC(1/2)	0.990	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1M BisTRIS pH 6.0 and 35% PEG3350