7MH7

crystal structure of NAD kinase from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-11
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 64 2 2
Unit cell lengths	99.165, 99.165, 121.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.620 - 2.610
R-factor	0.2179
Rwork	0.216
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2AN1.pdb
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.113	0.058	2.782
Rmeas	0.114	0.059	2.831
Rpim	0.016	0.009	0.508
Total number of observations	550309
Number of reflections	11351	668	539
<I/σ(I)>	7.9
Completeness [%]	100.0	99.7	100
Redundancy	48.5	45.8	29.6
CC(1/2)		0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M di-ammonium tartrate, 10% MPD, 1.5mM NADP