5DHT

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel 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	2012-07-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933400
Spacegroup name	P 1 21 1
Unit cell lengths	66.781, 119.072, 67.347
Unit cell angles	90.00, 100.03, 90.00

Refinement procedure

Resolution	66.317 - 2.590
R-factor	0.2305
Rwork	0.229
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i1w
RMSD bond length	0.005
RMSD bond angle	0.695
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.317	66.317	2.730
High resolution limit [Å]	2.590	8.190	2.590
Rmerge		0.013	0.350
Rmeas	0.052
Rpim	0.032	0.012	0.287
Total number of observations	89093	2817	13181
Number of reflections	32287
<I/σ(I)>	16.9	47.9	2.6
Completeness [%]	99.9	99.7	100
Redundancy	2.8	2.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291.15	30 mM sodium bromide, 220 mM potassium citrate, pH 4.8-5.1, glycerol 6%, 15-16% w/v polyethylene glycol 400