6RBZ

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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978
Spacegroup name	I 2 2 2
Unit cell lengths	62.120, 76.680, 118.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.020 - 2.318
R-factor	0.2147
Rwork	0.214
R-free	0.23710
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]	55.020	55.020	2.358
High resolution limit [Å]	2.318	6.288	2.318
Rmerge	0.057	0.025	0.680
Rmeas	0.064	0.028	0.760
Rpim	0.029	0.014	0.332
Total number of observations	58780	2874	3035
Number of reflections	12508	686	620
<I/σ(I)>	14.2	36.4	2.5
Completeness [%]	98.8	97.7	99.5
Redundancy	4.7	4.2	4.9
CC(1/2)	0.999	0.999	0.932

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