8J5W

The crystal structure of TrkA(F589L) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CAMD BEAMLINE GCPCC
Synchrotron site	CAMD
Beamline	GCPCC
Temperature [K]	100
Detector technology	CCD
Collection date	2022-12-26
Detector	RAYONIX MX-300
Wavelength(s)	0.978690
Spacegroup name	P 31 1 2
Unit cell lengths	51.677, 51.677, 229.152
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.051 - 2.280
R-factor	0.221738725573
Rwork	0.217
R-free	0.26599
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.766
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.360
High resolution limit [Å]	2.280	2.280
Number of reflections	16465	16465
<I/σ(I)>	7.5
Completeness [%]	100.0
Redundancy	19.3
CC(1/2)	0.972	0.516

Crystallization Conditions

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