8QGN

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-13
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.87260
Spacegroup name	I 2 2 2
Unit cell lengths	63.362, 75.709, 118.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.590 - 2.500
R-factor	0.2114
Rwork	0.209
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a9v
RMSD bond length	0.009
RMSD bond angle	0.766
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.590	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.115	0.629
Rmeas	0.129	0.704
Rpim	0.056	0.305
Total number of observations	45015	4389
Number of reflections	9955	974
<I/σ(I)>	11.1	2
Completeness [%]	98.0
Redundancy	4.5	4.5
CC(1/2)	0.996	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400