6Z54

Crystal structure of CLK3 in complex with macrocycle ODS2003178

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	88.760, 62.260, 75.700
Unit cell angles	90.00, 97.61, 90.00

Refinement procedure

Resolution	43.990 - 1.730
R-factor	0.1631
Rwork	0.161
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eu9
RMSD bond length	0.016
RMSD bond angle	1.603
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]	50.820	43.989	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge	0.069	0.043	0.510
Rmeas	0.081	0.051	0.611
Rpim	0.042	0.026	0.331
Number of reflections	42478	1408	5983
<I/σ(I)>	10	10.8	2.4
Completeness [%]	99.3	99.9	96.5
Redundancy	3.4	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	24% PEG 3350, 0.2M potassium/sodium phosphate, 10% ethylene glycol