9H71

KIT123-KITbp complex (Domains D1-3 of the human receptor tyrosine kinase KIT complexed with the de novo designed minibinder KITbp)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	41.273, 78.643, 291.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.750 - 2.800
R-factor	0.2254
Rwork	0.223
R-free	0.28170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.443
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.12)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.750	2.900
High resolution limit [Å]	2.800	2.800
Rmeas	0.435	2.639
Number of reflections	24388	3846
<I/σ(I)>	5.24	0.69
Completeness [%]	99.8	99.4
Redundancy	10.3	9.7
CC(1/2)	0.990	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M sodium/potassium phosphate pH 7.5, 0.1 M HEPES pH 7.5, 22.5 % PEG Smear Medium, 10 % glycerol