3FEG

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 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97243
Spacegroup name	C 1 2 1
Unit cell lengths	97.994, 72.987, 62.397
Unit cell angles	90.00, 117.76, 90.00

Refinement procedure

Resolution	28.296 - 1.302
R-factor	0.16
Rwork	0.158
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ig7
RMSD bond length	0.017
RMSD bond angle	1.462
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]	30.000	30.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.040	0.027	0.559
Number of reflections	92472
<I/σ(I)>	14.4
Completeness [%]	97.6	98	82.4
Redundancy	3.6	3.7	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	protein buffer: 0.01M Tris pH 8, 0.5M sodium chloride, 0.005M magnesium chloride, 0.01M DTT, 0.003M hemicholinium-3, 0.005M ADP; precipitant: 0.1M sodium cacodylate, 30% PEG-4000, 0.2M ammonium sulfate, VAPOR DIFFUSION, temperature 291K