6CQ0

TBK1 in Complex with Dimethyl Amino 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	2017-04-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 32 2 1
Unit cell lengths	134.803, 134.803, 85.503
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.209 - 3.190
R-factor	0.2405
Rwork	0.238
R-free	0.29280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.001
RMSD bond angle	0.355
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]	48.209	48.209	3.380
High resolution limit [Å]	3.190	9.400	3.190
Rmerge	0.117	0.032	1.714
Rmeas	0.121	0.033	1.775
Total number of observations	237694
Number of reflections	15107	640	2266
<I/σ(I)>	18.98	64.28	1.85
Completeness [%]	99.0	98.8	94
Redundancy	15.734	12.472	15.375
CC(1/2)	1.000	1.000	0.623

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