8BI5

Crystal structure of human Choline Kinase A in complex with UNC0737

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976250
Spacegroup name	P 43 21 2
Unit cell lengths	131.490, 131.490, 168.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.530 - 2.500
R-factor	0.18821
Rwork	0.187
R-free	0.21279
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eqp
RMSD bond length	0.006
RMSD bond angle	1.354
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	2.580
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.370
Rmeas	0.066	0.385
Rpim	0.018	0.107
Total number of observations	670428	57329
Number of reflections	51852	4432
<I/σ(I)>	26.9	7.7
Completeness [%]	100.0
Redundancy	12.9	12.9
CC(1/2)	0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	294	30% PEG smear low molecular weight, 0.1 M MES pH 6.5