6RBT

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 ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	I 2 2 2
Unit cell lengths	62.521, 76.178, 117.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.328 - 2.550
R-factor	0.2498
Rwork	0.248
R-free	0.29380
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	SCALA (0.5.31)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.330	48.330	2.640
High resolution limit [Å]	2.550	9.880	2.550
Rmerge	0.090	0.050	0.981
Rmeas	0.098	0.058	1.065
Rpim	0.039	0.027	0.412
Total number of observations	61381	1029	5959
Number of reflections	9476	194	908
<I/σ(I)>	11	30.9	1.7
Completeness [%]	99.6	98.7	99.7
Redundancy	6.5	5.3	6.6
CC(1/2)	0.994	0.990	0.882

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