6RSU

TBK1 in complex with Inhibitor compound 35

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	2015-12-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 32 2 1
Unit cell lengths	136.562, 136.562, 87.251
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.900 - 2.750
R-factor	0.2923
Rwork	0.289
R-free	0.35080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iwo
RMSD bond length	0.035
RMSD bond angle	2.688
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.900	2.940
High resolution limit [Å]	2.740	2.740
Rmeas		123.000
Number of reflections	19151	912
<I/σ(I)>	15.7
Completeness [%]	99.4
Redundancy	6.7
CC(1/2)	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	100 mM HEPES pH 7.5, 5-8% PEG 8000