8QGC

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	I 2 2 2
Unit cell lengths	63.107, 74.728, 118.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 2.290
R-factor	0.2268
Rwork	0.226
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a9v
RMSD bond length	0.010
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.067	0.784
Rmeas	0.076	0.883
Rpim	0.034	0.398
Total number of observations	59712	5744
Number of reflections	12864	1238
<I/σ(I)>	13.5	1.7
Completeness [%]	99.4
Redundancy	4.6	4.6
CC(1/2)	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400