2CLY

Subcomplex of the stator of bovine mitochondrial ATP synthase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18100 MM TRIS, 150 MM NACL, 17% PEG 5K MME, 7.5% GLYCEROL, 1% PICOLINE, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
3.261.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.499α = 90
b = 79.354β = 93.08
c = 115.665γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
12.86594.10.119.71121257294.95
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.9577.40.942.49.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.8115.4720044109193.30.2340.2310.295RANDOM66.83
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]
2.424.723.52-5.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.589
r_scangle_it24.916
r_dihedral_angle_3_deg23.614
r_dihedral_angle_4_deg21.125
r_scbond_it18.037
r_mcangle_it12.232
r_mcbond_it7.85
r_dihedral_angle_1_deg6.43
r_angle_refined_deg1.535
r_nbtor_refined0.325
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.589
r_scangle_it24.916
r_dihedral_angle_3_deg23.614
r_dihedral_angle_4_deg21.125
r_scbond_it18.037
r_mcangle_it12.232
r_mcbond_it7.85
r_dihedral_angle_1_deg6.43
r_angle_refined_deg1.535
r_nbtor_refined0.325
r_nbd_refined0.288
r_symmetry_vdw_refined0.266
r_xyhbond_nbd_refined0.173
r_symmetry_hbond_refined0.15
r_chiral_restr0.112
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4839
Nucleic Acid Atoms
Solvent Atoms6
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHARPphasing
PHASERphasing
REFMACrefinement