8QGH

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 MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	I 2 2 2
Unit cell lengths	63.430, 73.850, 118.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 1.760
R-factor	0.2106
Rwork	0.210
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a9v
RMSD bond length	0.002
RMSD bond angle	0.511
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]	48.120	1.552
High resolution limit [Å]	1.380	1.380
Rmerge	0.039	0.726
Rmeas	0.046	0.831
Rpim	0.024	0.397
Total number of observations		5811
Number of reflections	50202	1399
<I/σ(I)>	19.2	1.7
Completeness [%]	97.8
Redundancy	3.6	4.2

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