7KHJ

Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX8512 in the DFG-in state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-09
Detector	ADSC QUANTUM 210
Wavelength(s)	1.116
Spacegroup name	P 21 21 21
Unit cell lengths	57.743, 61.739, 206.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.161 - 2.800
R-factor	0.2454
Rwork	0.241
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t45
RMSD bond length	0.011
RMSD bond angle	1.308
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.161	2.950
High resolution limit [Å]	2.800	2.800
Number of reflections	18097	2113
<I/σ(I)>	9.6
Completeness [%]	95.8
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Imidazole-HCl, pH7.0, 1M sodium acetate