8CIE

Crystal structure of the human CDKL5 kinase domain with compound YL-354

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 63 2 2
Unit cell lengths	88.660, 88.660, 131.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.330 - 2.200
R-factor	0.2887
Rwork	0.288
R-free	0.30980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.904
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.330	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	16108	759
<I/σ(I)>	15.5
Completeness [%]	99.9
Redundancy	39
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M tri-sodium citrate, 1.1 M lithium sulfate, 0.4 M ammonium sulfate