6RGF

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-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-30
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966000
Spacegroup name	I 2 2 2
Unit cell lengths	63.150, 75.170, 118.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.585 - 2.300
R-factor	0.2104
Rwork	0.209
R-free	0.24490
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]	37.590	37.590	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.031	0.011	0.536
Rmeas	0.035	0.013	0.602
Rpim	0.016	0.006	0.269
Total number of observations	56507	981	5803
Number of reflections	12598	244	1206
<I/σ(I)>	25.3	75.5	2.7
Completeness [%]	98.0	95.8	98.1
Redundancy	4.5	4	4.8
CC(1/2)	1.000	1.000	0.973

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