6J5L

Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10e

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	104.193, 104.193, 203.838
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.090 - 2.300
R-factor	0.22448
Rwork	0.223
R-free	0.25078
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aoj
RMSD bond length	0.011
RMSD bond angle	1.666
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.370	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.043	1.434
Rmeas	0.048	1.624
Rpim	0.021	0.749
Number of reflections	19224	1852
<I/σ(I)>	26.2	1.8
Completeness [%]	99.9	99.2
Redundancy	9.6	8.8
CC(1/2)	1.000	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.3	293	0.65 M Ammonium sulfate, 0.1 M Sodium Citrate pH 5.3