8QGB

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative

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	2012-09-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933400
Spacegroup name	I 2 2 2
Unit cell lengths	62.820, 75.780, 118.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.104 - 2.270
R-factor	0.2095
Rwork	0.208
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	0.807
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.890	2.340
High resolution limit [Å]	2.270	2.270
Rmerge	0.089	0.716
Rmeas	0.099	0.808
Rpim	0.043	0.366
Total number of observations	67319	5642
Number of reflections	12967	1202
<I/σ(I)>	14.5	2.1
Completeness [%]	96.3
Redundancy	5.2	4.7
CC(1/2)	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400