6KHF

Crystal structure of CLK3 in complex with CX-4945

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-23
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	61.819, 114.978, 158.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.359 - 2.598
R-factor	0.2293
Rwork	0.223
R-free	0.28370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eu9
RMSD bond length	0.010
RMSD bond angle	1.379
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.598	5.600	2.600
Rmerge	0.154	0.064	0.672
Number of reflections	17648	1860	1744
<I/σ(I)>	6.3
Completeness [%]	99.7	98.4	99.9
Redundancy	6.1	6.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	60% (v/v) Tacsimate pH 7.0, 0.025% dichloromethane