6R8J

Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	68.543, 68.543, 285.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.360 - 1.750
R-factor	0.21815
Rwork	0.216
R-free	0.26331
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.797
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.360	1.780
High resolution limit [Å]	1.750	1.750
Rmerge		0.644
Number of reflections	41291	2193
<I/σ(I)>	19.5
Completeness [%]	99.8	100
Redundancy	6.2	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	24% PEG 3350, 200mM MgCl2, 100mM BisTris (pH 6.5)