7ZZF

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 ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873128
Spacegroup name	I 2 2 2
Unit cell lengths	63.532, 74.848, 119.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.670 - 2.410
R-factor	0.196
Rwork	0.194
R-free	0.23070
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 (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.670	59.669	2.125
High resolution limit [Å]	1.941	6.163	1.941
Rmerge	0.097	0.031	1.023
Rmeas	0.111	0.036	1.143
Rpim	0.053	0.017	0.501
Total number of observations		2266	3345
Number of reflections	136858	648	649
<I/σ(I)>	9.8	28.1	1.6
Completeness [%]	88.5	86.7	61.6
Redundancy	4.1	3.5	5.2
CC(1/2)	0.998	0.999	0.542

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