7JXX

Structure of TTBK1 kinase domain in complex with Compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2016-07-14
Detector	MAR CCD 165 mm
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	173.837, 34.337, 48.666
Unit cell angles	90.00, 103.50, 90.00

Refinement procedure

Resolution	28.400 - 1.560
R-factor	0.1813
Rwork	0.180
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nfm
RMSD bond length	0.013
RMSD bond angle	1.326
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	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.040	1.200
Number of reflections	39721	5534
<I/σ(I)>	15.4
Completeness [%]	99.0
Redundancy	3.7
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.1M TRIS pH 8.5, 0.2M Na Acetate 20% PEG3350