6RBW

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-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966000
Spacegroup name	I 2 2 2
Unit cell lengths	62.273, 76.568, 118.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.244 - 2.500
R-factor	0.2406
Rwork	0.238
R-free	0.29920
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]	64.244	64.244	2.363
High resolution limit [Å]	2.131	6.886	2.131
Rmerge	0.062	0.023	0.865
Rmeas	0.066	0.024	1.024
Rpim	0.021	0.008	0.531
Total number of observations	96445	4906	1844
Number of reflections	10775	538	539
<I/σ(I)>	19.7	60.7	1.1
Completeness [%]	90.7	100	54.3
Redundancy	9	9.1	3.4
CC(1/2)	1.000	1.000	0.952

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