4MF1

ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	110
Detector technology	CCD
Collection date	2011-04-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 1
Unit cell lengths	39.842, 51.745, 66.199
Unit cell angles	99.01, 104.62, 92.31

Refinement procedure

Resolution	29.881 - 2.113
R-factor	0.1768
Rwork	0.175
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.013
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.130
Number of reflections	26887
<I/σ(I)>	12
Completeness [%]	95.8
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	PEG6000, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 292K