6RGE

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor

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	2016-10-24
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	I 2 2 2
Unit cell lengths	63.080, 75.220, 118.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.140 - 1.801
R-factor	0.2016
Rwork	0.201
R-free	0.22280
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]	59.140	59.140	1.830
High resolution limit [Å]	1.799	4.883	1.799
Rmerge	0.036	0.022	0.472
Rmeas	0.042	0.025	0.546
Rpim	0.020	0.012	0.267
Total number of observations	101054	5495	4918
Number of reflections	25981	1363	1254
<I/σ(I)>	16.2	45.4	2.1
Completeness [%]	98.0	94.7	95.7
Redundancy	3.9	4	3.9
CC(1/2)	0.999	0.999	0.902

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