8PQD

c-KIT kinase domain in complex with avapritinib derivative 10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9676
Spacegroup name	P 21 21 21
Unit cell lengths	59.390, 59.370, 192.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.990 - 1.500
R-factor	0.1756
Rwork	0.175
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.864
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]	48.220	1.600
High resolution limit [Å]	1.500	1.500
Rmeas	0.077	1.265
Number of reflections	108916	18861
<I/σ(I)>	16.16	2.02
Completeness [%]	99.0	98.6
Redundancy	13.9	14.36
CC(1/2)	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	285.15	6 mg/mL, 10% PEG6000, 200 mM LiCl, 100 mM Tris, pH 8.0, cryo-protected with 20% PEG400 in reservoir directly added to crystallization drop