6RG8

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	2012-09-16
Detector	MARRESEARCH
Wavelength(s)	0.872600
Spacegroup name	I 2 2 2
Unit cell lengths	63.047, 76.672, 119.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.728 - 2.470
R-factor	0.2031
Rwork	0.201
R-free	0.24190
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]	59.580	59.580	2.570
High resolution limit [Å]	2.470	8.910	2.470
Rmerge	0.127	0.032	1.156
Rmeas	0.137	0.036	1.255
Rpim	0.052	0.015	0.482
Total number of observations	72027	1419	7658
Number of reflections	10684	258	1173
<I/σ(I)>	12.8	36.7	2
Completeness [%]	99.8	97.5	98.8
Redundancy	6.7	5.5	6.5
CC(1/2)	0.997	0.999	0.730

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