5KMS

The structure of type II NADH dehydrogenase from Caldalkalibacillus thermarum complexed with NAD+ at 2.5 angstrom 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	2015-10-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	72.883, 114.014, 130.638
Unit cell angles	90.00, 91.77, 90.00

Refinement procedure

Resolution	47.890 - 2.500
R-factor	0.216
Rwork	0.214
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nwz
RMSD bond length	0.003
RMSD bond angle	0.744
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]	47.900	2.550
High resolution limit [Å]	2.500	2.500
Rmerge	0.125	1.508
Number of reflections	73912
<I/σ(I)>	14.4	1.7
Completeness [%]	99.9	99.3
Redundancy	9.4	9.5
CC(1/2)		0.613

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 1mM NADH