6Z65

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a 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	2018-11-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	I 2 2 2
Unit cell lengths	63.019, 74.531, 118.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 1.970
R-factor	0.2036
Rwork	0.202
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.122	48.122	1.644
High resolution limit [Å]	1.488	5.200	1.488
Rmerge	0.036	0.016	0.626
Rmeas	0.043	0.019	0.748
Rpim	0.023	0.010	0.405
Total number of observations	77946	4112	3734
Number of reflections	17839	1162	1163
<I/σ(I)>	15.2	42.7	1.8
Completeness [%]	81.3	97.4	70.7
Redundancy	3.4	3.5	3.2
CC(1/2)	0.999	1.000	0.595

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