6RBR

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 ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93300
Spacegroup name	I 2 2 2
Unit cell lengths	62.882, 75.477, 118.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.312 - 2.060
R-factor	0.2047
Rwork	0.204
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.1)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.700	63.700	2.120
High resolution limit [Å]	2.060	8.980	2.060
Rmerge	0.076	0.040	0.736
Rmeas	0.086	0.048	0.869
Rpim	0.040	0.026	0.448
Total number of observations	81947	935	4031
Number of reflections	17664	252	1201
<I/σ(I)>	12.3	35.6	1.6
Completeness [%]	98.8	98.4	88.6
Redundancy	4.6	3.7	3.4
CC(1/2)	0.997	0.992	0.817

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