6RBQ

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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.987920
Spacegroup name	I 2 2 2
Unit cell lengths	61.992, 76.354, 118.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.891 - 2.236
R-factor	0.2327
Rwork	0.231
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.960	54.960	2.279
High resolution limit [Å]	2.240	6.078	2.240
Rmerge	0.074	0.040	0.537
Rmeas	0.083	0.046	0.612
Rpim	0.038	0.021	0.285
Total number of observations	58492	2850	2844
Number of reflections	13372	723	654
<I/σ(I)>	10.9	28.3	2.5
Completeness [%]	96.1	93.9	95.8
Redundancy	4.4	3.9	4.3
CC(1/2)	0.998	0.998	0.816

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