9EPU

Crystal structure of the human CDKL5 kinase domain with compound CAF-382

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 63 2 2
Unit cell lengths	89.077, 89.077, 132.647
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.290 - 2.600
R-factor	0.2282
Rwork	0.226
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.801
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.290	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	10172	492
<I/σ(I)>	11
Completeness [%]	100.0
Redundancy	38.7
CC(1/2)	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.9 M lithium sulfate, 0.1 M tri-sodium citrate, and 0.7 M ammonium sulfate