8QG8

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	62.937, 74.559, 118.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.910 - 2.290
R-factor	0.185
Rwork	0.183
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a9v
RMSD bond length	0.010
RMSD bond angle	1.159
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]	34.910	34.910	2.430
High resolution limit [Å]	2.290	6.820	2.290
Rmerge	0.023	0.014	0.077
Rmeas	0.025	0.015	0.087
Number of reflections	12817	540	2027
<I/σ(I)>	40.07
Completeness [%]	99.3
Redundancy	4.4
CC(1/2)	1.000	1.000	0.996

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