5EQP

Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-02-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	55.495, 120.211, 130.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.350
Rwork	0.227
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g15
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.077	0.041	0.690
Total number of observations	198232
Number of reflections	37094
<I/σ(I)>	10
Completeness [%]	99.7	98.8	99.5
Redundancy	5.3	5.4	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M sodium formate, 8-12% PEG 3350