6Z4Z

Crystal structure of CLK1 in complex with macrocycle ODS2004070

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	P 1 21 1
Unit cell lengths	56.290, 116.670, 91.291
Unit cell angles	90.00, 98.59, 90.00

Refinement procedure

Resolution	30.900 - 2.070
R-factor	0.1767
Rwork	0.175
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g33
RMSD bond length	0.015
RMSD bond angle	1.502
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.900	30.089	2.180
High resolution limit [Å]	2.070	6.550	2.070
Rmerge	0.133	0.092	0.721
Rmeas	0.150	0.104	0.817
Rpim	0.068	0.048	0.376
Number of reflections	70856	2290	10316
<I/σ(I)>	6.4	5.4	2
Completeness [%]	99.9	99	99.9
Redundancy	4.5	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	17.5% isopropanol, 5% glycerol, 0.1M sodium/potassium phosphate