8QG4

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	2020-03-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	I 2 2 2
Unit cell lengths	63.291, 74.997, 118.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.370 - 1.690
R-factor	0.1877
Rwork	0.186
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.421
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.370	48.370	1.800
High resolution limit [Å]	1.690	5.060	1.690
Rmerge	0.036	0.027	0.390
Rmeas	0.040	0.030	0.445
Number of reflections	30565	1291	4275
<I/σ(I)>	23.38
Completeness [%]	96.2
Redundancy	5.6
CC(1/2)	0.999	0.999	0.936

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