8PQE

c-KIT kinase domain in complex with avapritinib derivative 11

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	2021-02-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	58.970, 62.520, 191.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.690 - 2.000
R-factor	0.2156
Rwork	0.213
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.015
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]	44.690	2.100
High resolution limit [Å]	2.000	2.000
Rmeas	0.067	2.250
Number of reflections	48848	6557
<I/σ(I)>	19.57	1.22
Completeness [%]	100.0	100
Redundancy	13.28	13.98
CC(1/2)	1.000	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	285.15	7.5 mg/mL, 12% PEG8000 20% Ethylen glycole, 30 mM NaI, 30 mM NaF, 30 mM NaBr, 100 mM Tris-Bicine, pH 9.5