6RC4

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	62.036, 77.479, 117.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.924 - 2.278
R-factor	0.2101
Rwork	0.209
R-free	0.23530
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]	58.924	58.924	2.133
High resolution limit [Å]	1.953	6.223	1.953
Rmerge	0.044	0.018	0.507
Rmeas	0.047	0.019	0.595
Rpim	0.014	0.006	0.301
Total number of observations	140191	7506	2492
Number of reflections	14530	726	728
<I/σ(I)>	28	90	2.1
Completeness [%]	91.3	99.7	61.6
Redundancy	9.6	10.3	3.4
CC(1/2)	1.000	1.000	0.799

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