7XAF

The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	104.5
Detector technology	PIXEL
Collection date	2022-01-04
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 31 1 2
Unit cell lengths	52.116, 52.116, 228.483
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.414 - 3.001
R-factor	0.249636509057
Rwork	0.244
R-free	0.29897
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h3q
RMSD bond length	0.003
RMSD bond angle	0.826
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro (1.9_1692+SVN)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.420	3.210
High resolution limit [Å]	3.000	3.000
Number of reflections	7315	2270
<I/σ(I)>	4.5
Completeness [%]	100.0
Redundancy	4.7
CC(1/2)	0.888	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	289	0.1M Na2HPO4/KH2PO4 (pH 6.2), 2M NaCl