1U75

Electron Transfer Complex between Horse Heart Cytochrome c and Zinc-Porphyrin Substituted Cytochrome c Peroxidase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7298MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.1961.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 104.465α = 90
b = 104.465β = 90
c = 186.884γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray78CCDADSC QUANTUM 42003-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A10.9363CHESSA1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.553010.43.813265534216
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.552.643.93312

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2PCB2.5520322793227916851000.273030.273030.271310.30632RANDOM58.565
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]
-0.85-0.851.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.118
r_dihedral_angle_4_deg25.815
r_dihedral_angle_3_deg22.602
r_scangle_it5.905
r_scbond_it4.563
r_mcangle_it2.528
r_angle_refined_deg2.217
r_mcbond_it1.586
r_dihedral_angle_1_deg1.545
r_symmetry_hbond_refined1.021
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.118
r_dihedral_angle_4_deg25.815
r_dihedral_angle_3_deg22.602
r_scangle_it5.905
r_scbond_it4.563
r_mcangle_it2.528
r_angle_refined_deg2.217
r_mcbond_it1.586
r_dihedral_angle_1_deg1.545
r_symmetry_hbond_refined1.021
r_symmetry_vdw_refined0.233
r_nbd_refined0.212
r_xyhbond_nbd_refined0.184
r_chiral_restr0.154
r_metal_ion_refined0.05
r_bond_refined_d0.023
r_gen_planes_refined0.018
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5573
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms139

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing