8S17

c-KIT kinase domain in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00006
Spacegroup name	P 21 21 21
Unit cell lengths	88.010, 90.610, 91.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.310 - 2.200
R-factor	0.2026
Rwork	0.201
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.525
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	37763	4621
<I/σ(I)>	10.58
Completeness [%]	100.0
Redundancy	13.54
CC(1/2)	0.993	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	285.15	protein concentration: 4 mg/mL, 14% PEG6000, 200 mM LiCl, 100 mM Tris, pH 7.0