7OPG

Crystal structure of CLK1 in complex with compound 2 (CC513)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	56.390, 116.930, 91.800
Unit cell angles	90.00, 99.04, 90.00

Refinement procedure

Resolution	31.010 - 1.930
R-factor	0.1764
Rwork	0.175
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z57
RMSD bond length	0.015
RMSD bond angle	1.570
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.010	29.554	2.030
High resolution limit [Å]	1.930	6.100	1.930
Rmerge	0.114	0.054	0.707
Rmeas	0.125	0.059	0.778
Rpim	0.051	0.024	0.321
Number of reflections	88084	2832	12840
<I/σ(I)>	8.2	10.1	2.1
Completeness [%]	99.9	98.9	99.9
Redundancy	5.6	5.5	5.7
CC(1/2)	0.997		0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	25% 1,2-propanediol, 10% glycerol, 0.1M sodium/potassium phosphate