5DHU

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	66.920, 119.340, 67.750
Unit cell angles	90.00, 100.37, 90.00

Refinement procedure

Resolution	47.453 - 2.330
R-factor	0.2255
Rwork	0.225
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i1w
RMSD bond length	0.005
RMSD bond angle	0.533
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]	66.643	59.670	2.460
High resolution limit [Å]	2.330	7.370	2.330
Rmerge		0.016	0.441
Rmeas	0.046
Rpim	0.028	0.012	0.377
Total number of observations	111019	4540	18182
Number of reflections	41403
<I/σ(I)>	13.1	35.2	2.1
Completeness [%]	92.6	98.8	100
Redundancy	2.7	3.1	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