6RBY

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	62.096, 76.700, 118.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.262 - 2.312
R-factor	0.2058
Rwork	0.204
R-free	0.24290
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]	48.262	48.262	2.045
High resolution limit [Å]	1.730	6.223	1.730
Rmerge	0.045	0.016	1.060
Rmeas	0.052	0.019	1.301
Rpim	0.027	0.009	0.742
Total number of observations	49510	2475	2087
Number of reflections	14151	707	709
<I/σ(I)>	15	41	1.3
Completeness [%]	85.0	97.7	43.8
Redundancy	3.5	3.5	2.9
CC(1/2)	0.999	1.000	0.895

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