8PQ9

c-KIT kinase domain in complex with avapritinib

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	2021-08-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	59.020, 59.300, 191.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.700
R-factor	0.1912
Rwork	0.191
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.873
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]	47.940	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.057	1.391
Number of reflections	74995	11621
<I/σ(I)>	22.42	1.89
Completeness [%]	100.0	99.9
Redundancy	13.37	13.43
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	285.15	6.6 mg/mL, 10% PEG8000, 20% Ethylen glycole, 30 mM NaI, 30 mM NaF, 30 mM NaBr, 100 mM Bicine, pH 8.5