6RC1

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an adenine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0017
Spacegroup name	I 2 2 2
Unit cell lengths	62.614, 75.775, 118.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.864 - 2.540
R-factor	0.2165
Rwork	0.214
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.1)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.860	63.860	2.650
High resolution limit [Å]	2.540	8.800	2.540
Rmerge	0.165	0.056	1.375
Rmeas	0.176	0.061	1.461
Rpim	0.061	0.023	0.491
Total number of observations	80201	1988	9987
Number of reflections	9658	270	1173
<I/σ(I)>	10	26.1	2.1
Completeness [%]	100.0	99.5	100
Redundancy	8.3	7.4	8.5
CC(1/2)	0.996	0.997	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	291.15	30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400