9TFD

KIT kinase domain in complex with a pyrrolotriazine-based compound (11)

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	52.910, 59.670, 191.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.620 - 1.650
R-factor	0.1823
Rwork	0.181
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.770
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]	46.320	1.750
High resolution limit [Å]	1.650	1.650
Number of reflections	74003	11776
<I/σ(I)>	13.84
Completeness [%]	99.9
Redundancy	13.5
CC(1/2)	0.999	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	13% PEG3350, 100 mM tri-lithium citrate, 100 mM Tris pH 7.5; 293.15 K