6RBS

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 MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	I 2 2 2
Unit cell lengths	62.526, 76.541, 118.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.075 - 2.324
R-factor	0.2046
Rwork	0.203
R-free	0.23780
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]	64.277	64.277	2.085
High resolution limit [Å]	1.822	6.270	1.822
Rmerge	0.068	0.029	0.506
Rmeas	0.076	0.032	0.606
Rpim	0.032	0.014	0.331
Total number of observations	73857	3437	2054
Number of reflections	13646	681	682
<I/σ(I)>	14.2	41	1.8
Completeness [%]	92.4	95.8	65.6
Redundancy	5.4	5	3
CC(1/2)	0.999	0.999	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