6RC2

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an adenine 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	2018-03-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966000
Spacegroup name	I 2 2 2
Unit cell lengths	62.422, 76.438, 118.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.167 - 2.048
R-factor	0.2051
Rwork	0.204
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.167	64.167	2.083
High resolution limit [Å]	2.047	5.556	2.047
Rmerge	0.040	0.019	0.595
Rmeas	0.045	0.021	0.684
Rpim	0.020	0.010	0.328
Total number of observations	81554	4096	3740
Number of reflections	18022	973	903
<I/σ(I)>	18.4	54	2.1
Completeness [%]	99.0	97.6	99.7
Redundancy	4.5	4.2	4.1
CC(1/2)	1.000	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	291.15	30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400