3V5J

Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-09-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	146.132, 69.513, 68.244
Unit cell angles	90.00, 107.33, 90.00

Refinement procedure

Resolution	38.650 - 2.590
R-factor	0.2463
Rwork	0.245
R-free	0.26990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sm2
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.9.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.115	0.049	0.797
Number of reflections	22802
<I/σ(I)>	7.9
Completeness [%]	99.0	99.9	98.2
Redundancy	3.7	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	294	18% PEG3350, 0.1 M Bis-Tris, 0.12 M Li-sulfate, 4% propanol, 10 mM DTT, pH 6.5, VAPOR DIFFUSION, temperature 294K