8PQI

PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9

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	2021-12-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	52.390, 74.040, 102.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.630 - 2.600
R-factor	0.232
Rwork	0.231
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.594
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]	46.630	2.700
High resolution limit [Å]	2.600	2.600
Rmeas	0.118	1.607
Number of reflections	12552	1309
<I/σ(I)>	12.39	1.8
Completeness [%]	98.3	99.9
Redundancy	13.05	13.54
CC(1/2)	0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	5 mg/mL, 5% PEG3350, 200 mM KCl