8QH4

Crystal structure of reduced respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to oxidized 3-acetylpyridine adenine dinucleotide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP281trisodium citrate, ammonium sulfate, sodium chloride, Tris, BisTris
Crystal Properties
Matthews coefficientSolvent content
2.6253.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.527α = 90
b = 116.619β = 90
c = 190.01γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M-F2018-08-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DA1.0000SLSX06DA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)CC (Half)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.9648.1531000.0430.99914.413.210215618.86
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.961.991000.3180.8642.613.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUE1.9648.153101256524699.1660.1940.19190.224425.256
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.5831.355-0.772
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg14.795
r_dihedral_angle_3_deg13.62
r_dihedral_angle_other_3_deg11.35
r_dihedral_angle_2_deg7.223
r_dihedral_angle_1_deg6.208
r_lrange_it5.711
r_lrange_other5.547
r_scangle_it1.573
r_scangle_other1.477
r_angle_refined_deg1.152
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg14.795
r_dihedral_angle_3_deg13.62
r_dihedral_angle_other_3_deg11.35
r_dihedral_angle_2_deg7.223
r_dihedral_angle_1_deg6.208
r_lrange_it5.711
r_lrange_other5.547
r_scangle_it1.573
r_scangle_other1.477
r_angle_refined_deg1.152
r_mcangle_it1.108
r_mcangle_other1.108
r_scbond_it0.972
r_scbond_other0.891
r_mcbond_it0.666
r_mcbond_other0.665
r_angle_other_deg0.4
r_symmetry_xyhbond_nbd_other0.244
r_symmetry_xyhbond_nbd_refined0.235
r_nbd_refined0.215
r_symmetry_nbd_refined0.192
r_symmetry_nbd_other0.184
r_nbtor_refined0.181
r_xyhbond_nbd_refined0.158
r_metal_ion_refined0.154
r_nbd_other0.146
r_xyhbond_nbd_other0.137
r_symmetry_nbtor_other0.074
r_chiral_restr0.059
r_bond_refined_d0.005
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9084
Nucleic Acid Atoms
Solvent Atoms872
Heterogen Atoms214

Software

Software
Software NamePurpose
REFMACrefinement
autoPROCdata reduction
Aimlessdata scaling
REFMACphasing