7ZZC

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	2021-12-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873128
Spacegroup name	I 2 2 2
Unit cell lengths	63.200, 74.943, 119.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.570 - 2.100
R-factor	0.2048
Rwork	0.203
R-free	0.23720
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]	55.866	55.866	1.900
High resolution limit [Å]	1.757	5.743	1.757
Rmerge	0.114	0.055	0.845
Rmeas	0.126	0.062	0.985
Rpim	0.053	0.027	0.496
Total number of observations		4399	3285
Number of reflections	184657	877	879
<I/σ(I)>	9	21.8	1.5
Completeness [%]	92.4	96.6	65.7
Redundancy	5.6	5	3.7
CC(1/2)	0.997	0.998	0.629

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