6GQJ

Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	86.773, 89.436, 90.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.280 - 2.330
R-factor	0.183
Rwork	0.181
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hvs
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.440	2.450
High resolution limit [Å]	2.330	2.330
Rmerge	0.125	0.961
Number of reflections	30591	4405
<I/σ(I)>	9.6	2.3
Completeness [%]	99.5	99.8
Redundancy	4.7	4.8
CC(1/2)	0.992	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10 % PEG 4000, 20 % glycerol, 0.1 M HEPES-MOPS pH 7.5, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic dihydrate, 0.02 M sodium potassium tartrate tetrahydrate, 0.02 M sodium oxamate