4L7S

Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	146.857, 69.523, 68.617
Unit cell angles	90.00, 108.18, 90.00

Refinement procedure

Resolution	20.000 - 2.030
R-factor	0.1742
Rwork	0.172
R-free	0.22140
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.498
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	REFMAC (5.5.0038)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.843	69.843	2.140
High resolution limit [Å]	2.030	6.420	2.030
Rmerge	0.149	0.118	0.494
Total number of observations		4358	22499
Number of reflections	42515
<I/σ(I)>	8.7	4.3	1.4
Completeness [%]	99.9	96.7	100
Redundancy	3.6	3.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	0.85M ammonium sulphate, 0.2M magnesium acetate, 0.1M sodium citrate, 10mM dithiothreitol (See citation for full details), pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K