8S1B

c-KIT kinase domain in complex with IDRX-42 via soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-22
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.91881
Spacegroup name	P 21 21 21
Unit cell lengths	58.740, 59.290, 192.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 2.000
R-factor	0.2042
Rwork	0.203
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.473
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]	48.120	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	45984	6049
<I/σ(I)>	11.79	1.53
Completeness [%]	99.1
Redundancy	5.51
CC(1/2)	0.998	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	first: co-crystallization of crenolanib (2 mg/mL, 100 mM HEPES, pH 8.0), second: for soaking of IDRX-42: evaporation of 10 mM IDRX-42 in DMSO, resolve to 20 mM DMSO, set drop next to crystallization drop, connect drops, incubate 24 hrs