9TFI

KIT kinase domain in complex with a 6,7-bis(2-methoxyethoxy)quinazoline-based compound (33)

This is a non-PDB format compatible entry.

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	2024-09-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	52.840, 59.740, 192.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.720 - 1.900
R-factor	0.1883
Rwork	0.186
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.816
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.720	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	48993	6853
<I/σ(I)>	13.68
Completeness [%]	99.9
Redundancy	13.4
CC(1/2)	0.998	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	12% PEG3350, 100 mM tri-lithium citrate, 100 mM Tris pH 7.5; 293.15 K