6RG6

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	2010-09-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933400
Spacegroup name	I 2 2 2
Unit cell lengths	62.910, 75.235, 118.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.618 - 2.520
R-factor	0.2354
Rwork	0.233
R-free	0.29020
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]	37.620	37.620	2.620
High resolution limit [Å]	2.520	9.090	2.520
Rmerge	0.212	0.088	1.148
Rmeas	0.225	0.094	1.225
Rpim	0.074	0.032	0.415
Total number of observations	80314	1788	8772
Number of reflections	9254	226	1086
<I/σ(I)>	8	20.5	2.1
Completeness [%]	94.4	94.8	99.7
Redundancy	8.7	7.9	8.1
CC(1/2)	0.985	0.995	0.656

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