6RGD

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	2012-07-12
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933400
Spacegroup name	I 2 2 2
Unit cell lengths	63.282, 74.981, 118.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.053 - 2.300
R-factor	0.2172
Rwork	0.216
R-free	0.23660
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]	59.480	59.480	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.059	0.031	0.587
Rmeas	0.071	0.038	0.704
Rpim	0.039	0.022	0.383
Total number of observations	39273	622	3831
Number of reflections	12634	218	1239
<I/σ(I)>	10.9	29.4	1.7
Completeness [%]	98.6	89.1	99.8
Redundancy	3.1	2.9	3.1
CC(1/2)	0.998	0.997	0.830

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