8PQB

c-KIT kinase domain in complex with avapritinib derivative 8

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 31 2 1
Unit cell lengths	55.670, 55.670, 186.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.670 - 1.870
R-factor	0.1998
Rwork	0.198
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.843
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]	48.210	1.900
High resolution limit [Å]	1.870	1.870
Rmeas	0.078	1.560
Number of reflections	28630	1280
<I/σ(I)>	21.19	2.03
Completeness [%]	100.0	100
Redundancy	18.15	18.48
CC(1/2)	0.990	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	6.6 mg/mL, 1 M Na3-citrate, 100 mM Hepes, pH 6.5