6HH1

Structure of c-Kit with allosteric inhibitor 3G8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 32 2 1
Unit cell lengths	65.614, 65.614, 159.004
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.320 - 2.250
R-factor	0.208
Rwork	0.204
R-free	0.27340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.896
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.270
High resolution limit [Å]	2.150	2.150
Rmeas	0.130	0.800
Number of reflections	21244	3110
<I/σ(I)>	5.42	1.6
Completeness [%]	97.7	99.81
Redundancy	3.94	4.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	9.3 mg/mL protein in 250 mM NaCl, 25 mM Tris-HCl pH 7.4, 1 mM EDTA, 0.5 mM TCEP, 1.2 mM 3G8, 0.1% w/w V8 protease. 800 nL of protein was mixed with 800 nL of crystallization solution (0.1 M Tris-HCl pH 9.1, 1.5 M diammonium hydrogen phosphate) and incubated over 0.4 mL crystallization solution in 24 well VDX plates. Crystals were cryo-protected with 20% v/v ethylene glycol.