8A9V

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-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.966000
Spacegroup name	I 2 2 2
Unit cell lengths	63.051, 75.085, 118.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.478 - 1.984
R-factor	0.2024
Rwork	0.201
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.478	37.478	2.018
High resolution limit [Å]	1.980	5.380	1.984
Rmerge	0.034	0.018	0.263
Rmeas	0.039	0.020	0.302
Rpim	0.018	0.009	0.146
Number of reflections	18931	1076	957
<I/σ(I)>	22.7
Completeness [%]	92.3	99	98.6
Redundancy	4.1	4.3	3.9
CC(1/2)	0.999	1.000	0.977

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