3MIY

X-ray crystal structure of ITK complexed with sunitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	39.479, 52.053, 66.106
Unit cell angles	98.49, 103.65, 92.84

Refinement procedure

Resolution	32.020 - 1.670
R-factor	0.20805
Rwork	0.207
R-free	0.23391
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1sm2
RMSD bond length	0.006
RMSD bond angle	0.913
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.750
High resolution limit [Å]	1.670	1.670
Number of reflections	53980
<I/σ(I)>	15.2	2.3
Completeness [%]	86.1	45.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	283	20% PEG3350, 0.2M AMMONIUM ACETATE, 0.1M BIS-TRIS, PH 6.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 283K