7OA0

Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1H-indol-3-yl)pyrimidin-4-amine

This is a non-PDB format compatible entry.

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	2016-06-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 65 2 2
Unit cell lengths	68.220, 68.220, 283.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.128 - 1.810
Rwork	0.193
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8j
RMSD bond length	0.014
RMSD bond angle	1.849
Data reduction software	MOSFLM
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.870
High resolution limit [Å]	1.810	1.810
Rmerge	0.066	1.170
Number of reflections	36760	3320
<I/σ(I)>	20.68
Completeness [%]	99.7	99.8
Redundancy	5.73
CC(1/2)		0.679

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)