6DKG

Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	93
Detector technology	PIXEL
Collection date	2013-07-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	112.280, 45.490, 78.540
Unit cell angles	90.00, 125.97, 90.00

Refinement procedure

Resolution	63.570 - 2.530
R-factor	0.1892
Rwork	0.188
R-free	0.22540
RMSD bond length	0.010
RMSD bond angle	1.100
Data scaling software	SCALA
Phasing software	BUSTER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.570	2.670
High resolution limit [Å]	2.530	2.530
Number of reflections	10779	4901
<I/σ(I)>	11.9	2.5
Completeness [%]	99.2	99.5
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	Compound 13b soaked for 30 min into preformed crystals of TrkA. Well volume: 50.0 uL Well Ingredients: Polymer: 9.0 %w/v (9.0 uL of stock 50.0 %w/v) PEG 3350 Buffer: 15.8 %v/v (7.9 uL of stock 100.0 %v/v) tacsimate (pH 8.00) Additive: 0.025 M (12.5 uL of stock 0.1 M) TCEP hydrochloride Plate setup temperature: 13 C Plate incubation temperature: 21 C Drop volume from well: 0.0050 uL Drop protein volume: 0.34 uL