7ZZG

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	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873128
Spacegroup name	I 2 2 2
Unit cell lengths	63.383, 75.341, 119.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.660 - 2.300
R-factor	0.189
Rwork	0.187
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	Aimless
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]	63.660	63.657	1.893
High resolution limit [Å]	1.683	5.666	1.683
Rmerge	0.077	0.031	0.845
Rmeas	0.090	0.036	0.942
Rpim	0.045	0.018	0.411
Total number of observations		3045	4410
Number of reflections	128030	862	862
<I/σ(I)>	10.7	28.3	1.9
Completeness [%]	90.1	90.2	75.1
Redundancy	3.8	3.5	5.1
CC(1/2)	0.997	0.999	0.721

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