6RBU

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	62.552, 75.988, 118.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.292 - 1.970
R-factor	0.228
Rwork	0.226
R-free	0.26280
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]	55.292	55.292	1.624
High resolution limit [Å]	1.448	5.038	1.448
Rmerge	0.033	0.016	0.687
Rmeas	0.038	0.018	0.760
Rpim	0.018	0.009	0.320
Total number of observations	112187	5275	6930
Number of reflections	25869	1293	1293
<I/σ(I)>	19.3	57.2	1.9
Completeness [%]	93.8	98	82.8
Redundancy	4.3	4.1	5.4
CC(1/2)	1.000	0.999	0.775

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