6R6E

Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1-methyl-1H-indol-3-yl)pyrimidin-4-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	2016-02-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.072
Spacegroup name	P 65 2 2
Unit cell lengths	67.710, 67.710, 283.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.490 - 2.250
R-factor	0.20869
Rwork	0.206
R-free	0.25782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qty
RMSD bond length	0.017
RMSD bond angle	1.793
Data reduction software	MOSFLM
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.490	2.308
High resolution limit [Å]	2.250	2.250
Number of reflections	19445	1839
<I/σ(I)>	12.2
Completeness [%]	99.9
Redundancy	7.1

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)