6Z51

Crystal structure of CLK3 in complex with macrocycle ODS2002941

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	89.020, 62.240, 75.690
Unit cell angles	90.00, 97.79, 90.00

Refinement procedure

Resolution	50.850 - 1.920
R-factor	0.1645
Rwork	0.162
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eu9
RMSD bond length	0.015
RMSD bond angle	1.647
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]	50.853	50.853	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge	0.097	0.039	0.613
Rmeas	0.115	0.046	0.725
Rpim	0.059	0.023	0.381
Number of reflections	31124	1035	4328
<I/σ(I)>	8.8	14.5	2.3
Completeness [%]	99.0	99.3	95.4
Redundancy	3.5	3.5	3.3

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