6RR2

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	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	I 2 2 2
Unit cell lengths	62.769, 75.474, 118.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 1.991
R-factor	0.2043
Rwork	0.203
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.400	37.400	2.110
High resolution limit [Å]	1.990	5.910	1.990
Rmerge	0.038	0.027	0.298
Rmeas	0.043	0.030	0.334
Total number of observations	91369
Number of reflections	19411	805	3073
<I/σ(I)>	19.76	47.25	3.47
Completeness [%]	98.8	96.9	99
Redundancy	4.707	4.278	4.803
CC(1/2)	0.999	0.998	0.973

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