6RC5

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	62.594, 76.043, 118.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.327 - 2.038
R-factor	0.2035
Rwork	0.201
R-free	0.24570
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]	48.327	48.327	1.840
High resolution limit [Å]	1.638	5.477	1.638
Rmerge	0.038	0.021	0.790
Rmeas	0.042	0.023	0.913
Rpim	0.018	0.010	0.446
Total number of observations	106229	5043	3913
Number of reflections	20168	1007	1009
<I/σ(I)>	18.3	53.8	1.6
Completeness [%]	94.0	97.6	73.9
Redundancy	5.3	5	3.9
CC(1/2)	0.999	0.999	0.689

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