3LQ3

Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-05
Detector	ADSC Q315
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	98.175, 73.206, 62.426
Unit cell angles	90.00, 117.97, 90.00

Refinement procedure

Resolution	30.000 - 1.420
R-factor	0.188
Rwork	0.187
R-free	0.21300
Starting model (for MR)	direct placement of protein coordinates of pdb entry 3FEG
RMSD bond length	0.018
RMSD bond angle	1.498
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.440
High resolution limit [Å]	1.420	3.850	1.420
Rmerge	0.050	0.023	0.901
Number of reflections	73581
<I/σ(I)>	10.3
Completeness [%]	99.9	98.4	100
Redundancy	3.7	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	0.1M sodium cacodylate, 30% PEG4000, 0.2M ammonium sulfate. Protein buffer: 0.01M TRIS pH 8.0, 0.5M sodium chloride, 0.005M magnesium chloride, 0.01M dtt. Ligands: 0.003M hemicholinium-3, 0.005M atp., vapor diffusion, temperature 291K