6KLA

Crystal structure of human c-KIT kinase domain in complex with compound 15a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	63.205, 63.205, 196.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.482 - 2.109
R-factor	0.1866
Rwork	0.183
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t46
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.190
High resolution limit [Å]	2.109	4.540	2.110
Rmerge	0.066	0.043	0.621
Rmeas	0.071	0.047	0.684
Rpim	0.026	0.017	0.278
Number of reflections	23502	2569	2123
<I/σ(I)>	12.5
Completeness [%]	98.3	97.7	92
Redundancy	7.2	6.8	4.9
CC(1/2)		0.998	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291.15	PEG 4000, sodium citrate tribasic dihydrate, pH5.6, glycerol