5NA1

NADH:quinone oxidoreductase (NDH-II) from Staphylococcus aureus - holoprotein structure - 2.32 A resolution

Replaces:  4XDB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 43 3 2
Unit cell lengths	150.418, 150.418, 150.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.070 - 2.320
R-factor	0.181
Rwork	0.179
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4XDB
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.210	2.330
High resolution limit [Å]	2.320	2.320
Rpim	0.046	0.367
Number of reflections	25557	251
<I/σ(I)>	13.3
Completeness [%]	98.9	100
Redundancy	5.8	6.2
CC(1/2)	0.990	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	2.4 M sodium malonate dibasic monohydrate pH 7.0