6RGA

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 ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-11
Detector	MARRESEARCH
Wavelength(s)	0.872600
Spacegroup name	I 2 2 2
Unit cell lengths	63.180, 74.730, 118.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.975 - 2.180
R-factor	0.2141
Rwork	0.213
R-free	0.23850
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]	37.360	37.360	2.250
High resolution limit [Å]	2.180	8.990	2.180
Rmerge	0.137	0.083	0.853
Rmeas	0.152	0.093	0.946
Rpim	0.064	0.041	0.397
Total number of observations	83071	1188	6663
Number of reflections	14968	232	1277
<I/σ(I)>	7.6	17.2	2.1
Completeness [%]	99.7	94.1	100
Redundancy	5.5	5.1	5.2
CC(1/2)	0.992	0.994	0.782

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