6Z53

Crystal structure of CLK3 in complex with macrocycle ODS2003128

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	C 1 2 1
Unit cell lengths	88.995, 62.500, 76.027
Unit cell angles	90.00, 97.67, 90.00

Refinement procedure

Resolution	37.870 - 1.650
R-factor	0.1685
Rwork	0.167
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eu9
RMSD bond length	0.016
RMSD bond angle	1.733
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.870	36.023	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.053	0.034	0.585
Rmeas	0.065	0.041	0.715
Rpim	0.036	0.021	0.404
Number of reflections	48435	1559	7101
<I/σ(I)>	10.5	16	2.5
Completeness [%]	96.4	95.2	97.4
Redundancy	2.9	3.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	20% PEG 3350, 0.2 M Na/K phosphate, 10% ethylene glycol