3F2R

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Detector technology	IMAGE PLATE
Collection date	2008-01-16
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.553, 119.581, 131.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.801 - 2.350
R-factor	0.222
Rwork	0.221
R-free	0.27500
Structure solution method	MR
Starting model (for MR)	2i7q
RMSD bond length	0.017
RMSD bond angle	1.399
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.113	0.038	0.971
Number of reflections	37556
<I/σ(I)>	9.9
Completeness [%]	100.0	99.9	100
Redundancy	6.6	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	0.01M TRIS pH 8.0, 0.5M sodium chloride, 0.005M magnesium chloride, 0.01M DTT, 0.003M hemicholinium-3., pH 7.5, vapor diffusion, temperature 291K