5NA4

NADH:quinone oxidoreductase (NDH-II) from Staphylococcus aureus - E172S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-14
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43 3 2
Unit cell lengths	151.275, 151.275, 151.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.650 - 2.550
R-factor	0.178
Rwork	0.175
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4XDB
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.650	2.590
High resolution limit [Å]	2.550	2.550
Rpim	0.031	0.352
Number of reflections	19844	980
<I/σ(I)>	20	2.2
Completeness [%]	99.8	100
Redundancy	7.7	8.3
CC(1/2)	1.000	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	2.2 M Sodium malonate dibasic monohydrate pH 7.0 Drop ratio - 1.6:1 (160 + 100 nL)