6RG9

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	2011-06-23
Detector	MARRESEARCH
Wavelength(s)	0.872600
Spacegroup name	I 2 2 2
Unit cell lengths	63.253, 75.003, 119.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.127 - 2.080
R-factor	0.2356
Rwork	0.235
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.130	35.130	2.140
High resolution limit [Å]	2.080	9.070	2.080
Rmerge	0.085	0.038	0.789
Rmeas	0.091	0.041	0.849
Rpim	0.034	0.016	0.311
Total number of observations	127706	1479	9851
Number of reflections	17416	239	1335
<I/σ(I)>	14.9	45.9	2.2
Completeness [%]	100.0	96.1	100
Redundancy	7.3	6.2	7.4
CC(1/2)	0.999	0.998	0.910

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