5X8I

Crystal structure of human CLK1 in complex with compound 25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97849
Spacegroup name	P 65
Unit cell lengths	68.330, 68.330, 285.721
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.600 - 1.902
R-factor	0.1681
Rwork	0.166
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vag
RMSD bond length	0.007
RMSD bond angle	1.129
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.086	0.431
Number of reflections	58842
<I/σ(I)>	30.72	8.07
Completeness [%]	99.7
Redundancy	15.9	15.9
CC(1/2)		0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	2% (v/v) PEG 200, 20% (v/v) tacsimate (pH 7.0), 0.1M HEPES (pH 9.0)