6BNY

TBK1 in complex with tetrazole analog of amlexanox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	134.761, 134.761, 85.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.159 - 3.341
R-factor	0.2328
Rwork	0.227
R-free	0.28740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.002
RMSD bond angle	0.486
Data reduction software	XDS
Data scaling software	XSCALE
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]	48.159	48.159	3.540
High resolution limit [Å]	3.340	9.830	3.340
Rmerge	0.136	0.029	1.507
Rmeas	0.142	0.031	1.583
Total number of observations	145217
Number of reflections	13252	568	2110
<I/σ(I)>	16.22	60.36	1.76
Completeness [%]	99.8	98.6	98.9
Redundancy	10.958	9.408	10.598
CC(1/2)	0.999	0.999	0.715

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