8QG2

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 ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96863
Spacegroup name	I 2 2 2
Unit cell lengths	62.691, 75.017, 118.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.105 - 1.830
R-factor	0.1843
Rwork	0.183
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	SCALA (0.2.14)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.105	48.100	1.890
High resolution limit [Å]	1.830	7.090	1.830
Rmerge	0.053	0.025	0.665
Rmeas	0.059	0.028	0.809
Rpim	0.026	0.013	0.453
Total number of observations		2128	6773
Number of reflections	24799	481	2346
<I/σ(I)>	14.5	46.3	1.6
Completeness [%]	99.3	98.3	98
Redundancy	4.7	4.4	2.9
CC(1/2)	0.999	0.999	0.760

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