8QGJ

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	PIXEL
Collection date	2021-06-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87313
Spacegroup name	I 2 2 2
Unit cell lengths	63.020, 74.914, 118.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.320 - 2.290
R-factor	0.2276
Rwork	0.226
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.602
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.320	2.370
High resolution limit [Å]	2.290	2.290
Rmerge		1.712
Rmeas	0.331
Rpim	0.142	0.815
Number of reflections	22928	1161
<I/σ(I)>	6.3
Completeness [%]	97.4
Redundancy	4.8	4.7
CC(1/2)	0.981	0.683

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