5W5V

TBK1 co-crystal structure with 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	2016-02-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 32 2 1
Unit cell lengths	135.048, 135.048, 84.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.903 - 3.645
R-factor	0.2352
Rwork	0.229
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4im0
RMSD bond length	0.003
RMSD bond angle	0.773
Data scaling software	XSCALE
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.903
High resolution limit [Å]	3.645
Rmerge	0.117
Rmeas	0.125
Number of reflections	18323
<I/σ(I)>	14.67
Completeness [%]	98.7
Redundancy	7.733
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES pH 7.5, 4% PEG 8000, 10% DMSO