5DHR

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 ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.978002
Spacegroup name	P 1 21 1
Unit cell lengths	66.530, 118.710, 66.600
Unit cell angles	90.00, 100.43, 90.00

Refinement procedure

Resolution	57.303 - 2.310
R-factor	0.2249
Rwork	0.224
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.508
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]	65.499	59.355	2.430
High resolution limit [Å]	2.310	7.300	2.310
Rmerge		0.022	0.392
Rmeas	0.065
Rpim	0.041	0.018	0.380
Total number of observations	115228	3995	17082
Number of reflections	44486
<I/σ(I)>	10.5	27.3	2
Completeness [%]	99.8	99.4	99.8
Redundancy	2.6	2.8	2.7

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