8PQC

c-KIT kinase domain in complex with avapritinib derivative 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	59.220, 59.220, 192.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.530 - 1.770
R-factor	0.1826
Rwork	0.181
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.944
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]	48.150	1.800
High resolution limit [Å]	1.770	1.770
Rmeas	0.129	1.691
Number of reflections	67020	3268
<I/σ(I)>	17.03	1.48
Completeness [%]	100.0	99.5
Redundancy	11.6	6.72
CC(1/2)	0.999	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	6.6 mg/mL, 750 mM Na3-citrate, 100 mM Hepes, pH 6.5