7ZZ9

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-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	I 2 2 2
Unit cell lengths	62.991, 74.509, 118.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.630 - 1.890
R-factor	0.1731
Rwork	0.171
R-free	0.20980
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]	63.089	63.089	1.826
High resolution limit [Å]	1.690	5.150	1.690
Rmerge	0.052	0.034	0.599
Rmeas	0.055	0.035	0.692
Rpim	0.016	0.010	0.336
Total number of observations		15734	4775
Number of reflections	231225	1221	1222
<I/σ(I)>	22.3	64.6	1.7
Completeness [%]	90.1	99.6	44.7
Redundancy	10.9	12.9	3.9
CC(1/2)	0.999	0.999	0.784

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