7O9Y

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	P 65 2 2
Unit cell lengths	68.430, 68.430, 284.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.760 - 1.660
R-factor	0.21859
Rwork	0.217
R-free	0.24626
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qty
RMSD bond length	0.017
RMSD bond angle	1.800
Data reduction software	MOSFLM
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.760	1.720
High resolution limit [Å]	1.660	1.660
Rmeas	0.076
Number of reflections	47191	4294
<I/σ(I)>	18.3	1.72
Completeness [%]	98.4
Redundancy	13.6
CC(1/2)	0.999	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	24% PEG3350, 200mM MgCl2, 100mM BisTris (pH 6.5)