7ZZH

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	62.908, 74.777, 118.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 2.000
R-factor	0.1999
Rwork	0.198
R-free	0.23160
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]	37.404	37.404	2.120
High resolution limit [Å]	2.000	5.920	2.000
Rmerge	0.042	0.021	0.416
Rmeas	0.047	0.024	0.469
Total number of observations	86541
Number of reflections	19231	798	3022
<I/σ(I)>	17.61	51.78	2.79
Completeness [%]	98.7	96.8	97.6
Redundancy	4.5	4.127	4.58
CC(1/2)	1.000	1.000	0.948

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