9IKF | pdb_00009ikf

Bovine Heart Cytochrome c Oxidase in the Carbon Dioxide-bound Fully Oxidized State


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 8H8R 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE6.827740 mM sodium phosphate buffer, pH 6.8 0.2% (w/v) decyl-maltoside 1% (w/v) polyethylene glycol 4000
Crystal Properties
Matthews coefficientSolvent content
4.270.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 182.5α = 90
b = 204.4β = 90
c = 177.8γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90PIXELDECTRIS EIGER X 16M2024-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.9SPring-8BL44XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim 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
11.752001000.1080.99918.521.2129592730.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.751.81002.70.7671.3221.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT8H8R1.75406283133311399.980.131710.129860.14530.166740.1757RANDOM42.078
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]
-1.224.63-3.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.7
r_dihedral_angle_4_deg15.386
r_dihedral_angle_3_deg13.834
r_scangle_other6.815
r_long_range_B_refined6.149
r_long_range_B_other6.089
r_dihedral_angle_1_deg6.066
r_scbond_it6.037
r_scbond_other6.037
r_mcangle_other4.432
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.7
r_dihedral_angle_4_deg15.386
r_dihedral_angle_3_deg13.834
r_scangle_other6.815
r_long_range_B_refined6.149
r_long_range_B_other6.089
r_dihedral_angle_1_deg6.066
r_scbond_it6.037
r_scbond_other6.037
r_mcangle_other4.432
r_mcangle_it4.431
r_mcbond_it3.96
r_mcbond_other3.958
r_rigid_bond_restr3.693
r_angle_refined_deg1.867
r_angle_other_deg1.448
r_chiral_restr0.45
r_bond_refined_d0.015
r_gen_planes_refined0.01
r_gen_planes_other0.005
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms27834
Nucleic Acid Atoms
Solvent Atoms2007
Heterogen Atoms2596

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing