8QG7

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	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	I 2 2 2
Unit cell lengths	63.376, 75.308, 118.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.490 - 2.300
R-factor	0.2102
Rwork	0.208
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.520
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.490	48.490	2.440
High resolution limit [Å]	2.300	6.830	2.300
Rmerge	0.034	0.013	0.285
Rmeas	0.039	0.015	0.326
Number of reflections	12912	544	2063
<I/σ(I)>	23.48
Completeness [%]	99.0
Redundancy	4.2
CC(1/2)	1.000	1.000	0.961

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