7ZZ7

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear 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	2021-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260092197
Spacegroup name	I 2 2 2
Unit cell lengths	62.690, 74.635, 118.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.330 - 2.000
R-factor	0.1929
Rwork	0.191
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.332	37.332	2.120
High resolution limit [Å]	2.000	5.920	2.000
Rmerge	0.041	0.020	0.274
Rmeas	0.047	0.023	0.316
Total number of observations	74691
Number of reflections	19167	804	3016
<I/σ(I)>	17.19	46.19	3.59
Completeness [%]	99.0	97.9	98.3
Redundancy	3.897	3.602	3.828
CC(1/2)	0.999	1.000	0.963

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