8QG3

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	2020-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	I 2 2 2
Unit cell lengths	62.972, 75.068, 118.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.440 - 1.840
R-factor	0.1869
Rwork	0.186
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.589
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]	37.440	37.440	1.950
High resolution limit [Å]	1.840	5.500	1.840
Rmerge	0.033	0.018	0.432
Rmeas	0.037	0.020	0.477
Number of reflections	24610	1001	3898
<I/σ(I)>	24.57
Completeness [%]	99.6
Redundancy	5.4
CC(1/2)	1.000	1.000	0.945

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