9TFF

KIT kinase domain in complex with a pyrrolopyrimidine-based compound (17)

This is a non-PDB format compatible entry.

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	2024-07-04
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	58.580, 58.970, 192.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 1.800
R-factor	0.1846
Rwork	0.183
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.715
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]	48.230	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	62866	9287
<I/σ(I)>	10.52
Completeness [%]	99.9
Redundancy	13.5
CC(1/2)	0.998	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285.15	14% PEG3350, 100 mM tri-lithium citrate, 100 mM Tris pH 7.5; 285.15 K (cryoprotectant:ethylene glycol)