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5KMR

The structure of type II NADH dehydrogenase from Caldalkalibacillus thermarum complexed with NAD+ at 3.0 angstrom resolution.

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]113
Detector technologyCCD
Collection date2015-10-18
DetectorADSC QUANTUM 315r
Wavelength(s)0.954
Spacegroup nameP 1 21 1
Unit cell lengths72.061, 114.206, 130.957
Unit cell angles90.00, 91.53, 90.00
Refinement procedure
Resolution43.637 - 3.000
R-factor0.2382
Rwork0.237
R-free0.25420
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4nwz
RMSD bond length0.002
RMSD bond angle0.724
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.8003.110
High resolution limit [Å]3.0003.000
Rmerge0.0750.782
Number of reflections42174
<I/σ(I)>12.91.8
Completeness [%]99.199.7
Redundancy3.43.4
CC(1/2)0.998
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8.52910.1 M Bicine/Tris buffer pH8.5 including 10% (v/v) PEG 4000, 25% (v/v) ethylene glycol and 10mM NAD+

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