5KMQ

The structure of I379E 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	2015-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	72.383, 114.366, 130.462
Unit cell angles	90.00, 92.04, 90.00

Refinement procedure

Resolution	44.859 - 2.700
R-factor	0.2252
Rwork	0.223
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nwz
RMSD bond length	0.006
RMSD bond angle	1.052
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]	47.600	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.062	0.623
Number of reflections	56903
<I/σ(I)>	11.6	1.6
Completeness [%]	97.4	99.3
Redundancy	3	3
CC(1/2)	0.997

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 55mM D, L-lysine