6CQ4

TBK1 in Complex with Cyclohexyl 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	2017-08-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.03312
Spacegroup name	P 32 2 1
Unit cell lengths	134.604, 134.604, 84.505
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.980 - 3.200
R-factor	0.235
Rwork	0.233
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.002
RMSD bond angle	0.389
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]	47.980	47.980	3.390
High resolution limit [Å]	3.200	9.430	3.200
Rmerge	0.121	0.059	1.428
Rmeas	0.124	0.061	1.464
Total number of observations	300633
Number of reflections	14851	628	2340
<I/σ(I)>	16.59	49.22	2.29
Completeness [%]	99.8	98.7	98.9
Redundancy	20.243	18.411	20.733
CC(1/2)	0.999	0.998	0.823

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