6CQ5

TBK1 in Complex with Sulfone Analog of Amlexanox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 32 2 1
Unit cell lengths	134.840, 134.840, 85.157
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.155 - 3.354
R-factor	0.2332
Rwork	0.231
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.002
RMSD bond angle	0.412
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.155	48.155	3.560
High resolution limit [Å]	3.350	9.870	3.350
Rmerge	0.101	0.027	1.159
Rmeas	0.108	0.030	1.245
Number of reflections	12948	522	2055
<I/σ(I)>	16.61	53.58	2.04
Completeness [%]	98.7	93	97.9
Redundancy	7.717	6.264	7.707
CC(1/2)	0.999	0.999	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 4% PEG 8000, 10% DMSO