6BOD

TBK1 in complex with ethyl ester 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	134.314, 134.314, 85.275
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.048 - 3.197
R-factor	0.2277
Rwork	0.223
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.001
RMSD bond angle	0.396
Data reduction software	XDS
Data scaling software	XSCALE (0.5.26)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.048	48.048	3.390
High resolution limit [Å]	3.200	9.430	3.200
Rmerge	0.110	0.044	1.717
Rmeas	0.113	0.045	1.772
Total number of observations	245576
Number of reflections	14973	636	2378
<I/σ(I)>	18.17	48.05	1.98
Completeness [%]	99.9	98.9	99.8
Redundancy	16.401	12.593	16.744
CC(1/2)	1.000	1.000	0.713

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