8P08

Crystal structure of human CLK1 in complex with Leucettinib-21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999999
Spacegroup name	I 1 2 1
Unit cell lengths	78.482, 64.442, 88.393
Unit cell angles	90.00, 114.19, 90.00

Refinement procedure

Resolution	47.900 - 2.400
R-factor	0.2115
Rwork	0.209
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.552
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	15878	1669
<I/σ(I)>	7.4
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.994	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	18% PEG 3350 0.2M Na malonate pH 7