8B47

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a cyclic di-adenosine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 21 21 2
Unit cell lengths	63.406, 145.885, 54.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.390 - 2.530
R-factor	0.2085
Rwork	0.203
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.940	72.940	2.630
High resolution limit [Å]	2.530	9.100	2.530
Rmerge	0.218	0.061	2.134
Rmeas	0.227	0.064	2.305
Rpim	0.063	0.018	0.841
Total number of observations		5005	12461
Number of reflections	17576	448	1755
<I/σ(I)>	10.1	33.9	0.8
Completeness [%]	98.7	99.8	89.6
Redundancy	12.3	11.2	7.1
CC(1/2)	0.996	0.999	0.359

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M HEPES pH 7.5, 25 %(v/v) PEG 550 MME