8QG5

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 ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.872600
Spacegroup name	I 2 2 2
Unit cell lengths	62.853, 76.192, 118.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.569 - 2.630
R-factor	0.2094
Rwork	0.209
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.753
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]	64.150	2.750
High resolution limit [Å]	2.630	2.630
Rmerge	0.132	0.822
Rmeas	0.144	0.897
Rpim	0.058	0.356
Total number of observations	54727	6674
Number of reflections	8809	1070
<I/σ(I)>	9.9	2.2
Completeness [%]	100.0
Redundancy	6.2	6.2
CC(1/2)	0.996	0.901

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