7ZZJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979256667874
Spacegroup name	I 2 2 2
Unit cell lengths	63.056, 75.056, 118.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 1.990
R-factor	0.1988
Rwork	0.197
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.280	48.280	2.110
High resolution limit [Å]	1.990	5.940	1.990
Rmerge	0.046	0.020	0.411
Rmeas	0.051	0.022	0.453
Total number of observations	111129
Number of reflections	19427	816	3090
<I/σ(I)>	20.74	59.39	3.36
Completeness [%]	98.8	99	99.2
Redundancy	5.72	5.358	5.616
CC(1/2)	0.999	0.999	0.953

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