6RG7

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 ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979288
Spacegroup name	I 2 2 2
Unit cell lengths	62.948, 75.713, 118.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.939 - 2.080
R-factor	0.2063
Rwork	0.205
R-free	0.22790
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]	34.940	34.940	2.140
High resolution limit [Å]	2.080	9.070	2.080
Rmerge	0.065	0.032	0.442
Rmeas	0.071	0.035	0.503
Rpim	0.027	0.014	0.233
Total number of observations	114540	1366	5229
Number of reflections	17163	223	1213
<I/σ(I)>	15.2	43	2.2
Completeness [%]	99.0	90.9	91.3
Redundancy	6.7	6.1	4.3
CC(1/2)	0.996	0.999	0.945

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