5EQY

Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-05-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	55.523, 121.532, 130.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.223
R-free	0.27660
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.079	0.026	0.668
Total number of observations	185192
Number of reflections	31277
<I/σ(I)>	9.3
Completeness [%]	99.5	96.3	99.9
Redundancy	5.9	5.9	5.1

Crystallization Conditions

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