5KMP

The structure of G164E variant of type II NADH dehydrogenase from Caldalkalibacillus thermarum

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	2015-11-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 41 21 2
Unit cell lengths	93.098, 93.098, 248.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.753 - 3.200
R-factor	0.2042
Rwork	0.203
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nwz
RMSD bond length	0.004
RMSD bond angle	0.943
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.121	0.684
Number of reflections	18732
<I/σ(I)>	17.8	3.6
Completeness [%]	99.7	99.9
Redundancy	10.3	10.6
CC(1/2)	0.999

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 and 30 mM D, L-lysine