4PPA

ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)

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	2010-09-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 21 21 21
Unit cell lengths	40.595, 94.153, 156.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.080 - 2.670
R-factor	0.2367
Rwork	0.235
R-free	0.27810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sm2
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Number of reflections	17392
<I/σ(I)>	18.3
Completeness [%]	98.3
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	280	sodium nitrate, PEG3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 380K