6R3D

Crystal structure of di-phosphorylated human CLK1 in complex with 4-(6,7-dichloro-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	2016-11-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	68.622, 68.622, 285.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.520 - 1.850
R-factor	0.22308
Rwork	0.221
R-free	0.26457
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vag
RMSD bond length	0.016
RMSD bond angle	1.709
Data reduction software	MOSFLM
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.520	1.898
High resolution limit [Å]	1.850	1.850
Number of reflections	35238	2095
<I/σ(I)>	15.8
Completeness [%]	99.8
Redundancy	6.2

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)