7ZZD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979256667874
Spacegroup name	I 2 2 2
Unit cell lengths	62.802, 74.991, 118.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.150 - 1.790
R-factor	0.1854
Rwork	0.184
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rg9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.150	48.148	1.900
High resolution limit [Å]	1.790	5.350	1.790
Rmerge	0.034	0.018	0.446
Rmeas	0.038	0.020	0.492
Number of reflections	26486	1095	4215
<I/σ(I)>	24.58	69.37	3.72
Completeness [%]	99.2	98.6	99.2
Redundancy	5.493	5.112	5.621
CC(1/2)	1.000	0.999	0.970

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