6Z52

Crystal structure of CLK3 in complex with macrocycle ODS2003136

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 PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 1 21 1
Unit cell lengths	62.168, 116.909, 71.161
Unit cell angles	90.00, 93.15, 90.00

Refinement procedure

Resolution	19.580 - 2.120
R-factor	0.1806
Rwork	0.178
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eu9
RMSD bond length	0.015
RMSD bond angle	1.564
Data reduction software	XDS
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]	19.870	19.655	2.230
High resolution limit [Å]	2.120	6.700	2.120
Rmerge	0.147	0.071	0.653
Rmeas	0.175	0.083	0.770
Rpim	0.093	0.042	0.404
Number of reflections	55923	1713	8291
<I/σ(I)>	6.3	7.8	2
Completeness [%]	97.2	91	98.8
Redundancy	3.4	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277.15	20.0% PEG 3350, 0.20M NaI, 0.1M bis-tris propane pH 7.5, 10.0% ethylene glycol