7ZZA

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	62.840, 74.171, 118.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.090 - 2.050
R-factor	0.198
Rwork	0.196
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	XSCALE
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]	37.280	37.280	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.065	0.054	1.256
Rmeas	0.068	0.058	1.336
Rpim	0.019	0.020	0.441
Total number of observations	232119	2774	11548
Number of reflections	17708	253	1299
<I/σ(I)>	21.4	49.2	1.8
Completeness [%]	99.6	99	95.9
Redundancy	13.1	11	8.9
CC(1/2)	0.996	0.993	0.891

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