6BDO

Structure of bacterial type II NADH dehydrogenase from Caldalkalibacillus thermarum complexed with a quinone inhibitor HQNO at 2.8A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	113
Detector technology	CCD
Collection date	2016-11-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	72.847, 114.342, 130.061
Unit cell angles	90.00, 91.17, 90.00

Refinement procedure

Resolution	43.345 - 2.800
R-factor	0.2293
Rwork	0.227
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wed
RMSD bond length	0.004
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	Aimless (1.9.16)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.345	2.890
High resolution limit [Å]	2.800	2.800
Rmerge	0.072	0.932
Rpim	0.069	0.883
Number of reflections	52468	16726
<I/σ(I)>	14.5	1.7
Completeness [%]	99.8	100
Redundancy	3.6	3.7
CC(1/2)	0.998	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M BICINE/TRIS BUFFER PH8.5 INCLUDING 10% (V/V) PEG 4000, 25% (V/V) ETHYLENE GLYCOL, 75 MM D,L-LYSINE, 1 MM 2-heptyl-4-hydroxyquinoline-N-oxide, 4% (V/V) dimethyl sulfoxide