7ZZB

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	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	I 2 2 2
Unit cell lengths	62.942, 74.065, 118.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.960 - 1.560
R-factor	0.1558
Rwork	0.154
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	Aimless
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]	47.962	47.962	1.431
High resolution limit [Å]	1.263	4.222	1.263
Rmerge	0.037	0.026	0.706
Rmeas	0.043	0.031	0.799
Rpim	0.023	0.016	0.370
Total number of observations		7051	9526
Number of reflections	292304	2088	2089
<I/σ(I)>	16.1	45.6	1.9
Completeness [%]	92.9	97.1	72.7
Redundancy	3.5	3.4	4.6
CC(1/2)	0.995	0.990	0.731

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