4U0I

Crystal structure of KIT in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	70.032, 70.032, 129.212
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.000
Rwork	0.204
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	CNX (3.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.102	0.036	0.694
Total number of observations	207978
Number of reflections	25483
<I/σ(I)>	7.5
Completeness [%]	100.0	99.7	99.9
Redundancy	8.2	8	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris pH 8.5, 0.9-1.2M ammonium sulfate