6BOE

TBK1 in complex with amide-coupled tetrazole analog of amlexanox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.03312
Spacegroup name	P 32 2 1
Unit cell lengths	134.483, 134.483, 85.499
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.349 - 3.598
R-factor	0.2465
Rwork	0.241
R-free	0.29110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.001
RMSD bond angle	0.395
Data reduction software	XDS
Data scaling software	XSCALE (0.5.32)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.349	35.349	3.820
High resolution limit [Å]	3.600	10.630	3.600
Rmerge	0.141	0.055	1.579
Rmeas	0.145	0.057	1.620
Total number of observations	201948
Number of reflections	10637	454	1703
<I/σ(I)>	16.36	67.59	1.55
Completeness [%]	99.9	98.9	99.5
Redundancy	18.985	16.57	20.001
CC(1/2)	0.999	1.000	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 5% PEG 8000