6RGC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933400
Spacegroup name	I 2 2 2
Unit cell lengths	63.198, 74.809, 118.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.289 - 2.190
R-factor	0.1948
Rwork	0.193
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.290	63.290	2.260
High resolution limit [Å]	2.190	9.030	2.190
Rmerge	0.075	0.029	0.530
Rmeas	0.089	0.036	0.646
Rpim	0.047	0.021	0.362
Total number of observations	49611	683	3240
Number of reflections	14784	243	1255
<I/σ(I)>	12.1	37.4	1.7
Completeness [%]	99.7	97.6	98
Redundancy	3.4	2.8	2.6
CC(1/2)	0.997	0.995	0.699

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