3G15

Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP

Replaces:  3F2S

Experimental procedure

Experimental method	SINGLE
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-02-14
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.96863
Spacegroup name	P 21 21 21
Unit cell lengths	55.802, 118.986, 131.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.221
Rwork	0.220
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i7q
RMSD bond length	0.015
RMSD bond angle	1.388
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.069	0.031	0.797
Number of reflections	93657
<I/σ(I)>	11.4
Completeness [%]	97.0	99.8	75.6
Redundancy	6.5	7.2	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	25% PEG-3350, 0.2M lithium sulfate, 0.1M HEPES. Crystallization sample buffer: 0.01M TRIS pH 8.0, 0.5M sodium chloride, 0.005M magnesium chloride, 0.01M DTT, 0.003M hemicholinium-3, 0.005M ADP., vapor diffusion, temperature 291K