6RBO

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 ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.972422
Spacegroup name	I 2 2 2
Unit cell lengths	62.738, 75.669, 118.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.469 - 1.941
R-factor	0.2018
Rwork	0.200
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
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]	59.362	59.362	1.779
High resolution limit [Å]	1.578	5.316	1.578
Rmerge	0.043	0.032	0.866
Rmeas	0.048	0.037	0.981
Rpim	0.022	0.017	0.454
Total number of observations	109172	5020	5073
Number of reflections	22381	1119	1119
<I/σ(I)>	16	41.7	1.8
Completeness [%]	94.0	98.2	73.3
Redundancy	4.9	4.5	4.5
CC(1/2)	0.998	0.997	0.728

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