9TFM

KIT kinase domain in complex with a 7-methoxyquinazolin-6-ol-based compound (45)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-01
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	58.100, 59.090, 192.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.750 - 2.100
R-factor	0.1887
Rwork	0.187
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.874
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]	49.750	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	39614	5071
<I/σ(I)>	11.36
Completeness [%]	99.9
Redundancy	13.2
CC(1/2)	0.998	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	7% PEG3350, 100 mM tri-lithium citrate, 100 mM Bis-Tris-propane pH 6.5; 293.15 K (cryoprotectant: ethylene glycol)