1NW1

Crystal Structure of Choline Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	110
Detector technology	CCD
Collection date	2002-08-30
Detector	MARRESEARCH
Wavelength(s)	1.0023
Spacegroup name	P 1 21 1
Unit cell lengths	55.372, 102.141, 85.369
Unit cell angles	90.00, 90.66, 90.00

Refinement procedure

Resolution	37.500 * - 2.000 *
R-factor	0.209
Rwork	0.209
R-free	0.23100
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	21.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.064 *	0.302 *
Total number of observations	195184 *
Number of reflections	60790 *
<I/σ(I)>	14	3.3
Completeness [%]	99.1 *	99.8
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	23 *	PEG 2000, calcium acetate, bicine, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	choline kinase	4 (mg/ml)
2	1	drop	bicine	20 (mM)	pH8.0
3	1	drop	EGTA	1 (mM)
4	1	drop	beta-mercaptoethanol	2 (mM)
5	1	drop	nondetergent sulfobetaine201	2 (M)
6	1	reservoir	PEG2000	8-10 (%)
7	1	reservoir	calcium acetate	200 (mM)
8	1	reservoir	bicine	100 (mM)	pH8.0