3QQX

Reduced Native Intermediate of the Multicopper Oxidase CueO


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.629316% POLYETHYLENE GLYCOL 4000, 0.2 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.244.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.173α = 90
b = 91.375β = 102.22
c = 54.328γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++Osmic Confocal Blue2007-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.5418

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
11.553.07960.0559.82.37379773797
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)
11.51.55930.3382.21.97106

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUTPDB entry 1KV71.524.357370269981372196.40.207740.20590.24226RANDOM22.68
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]
-0.13-0.69-0.450.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.75
r_dihedral_angle_4_deg21.851
r_dihedral_angle_3_deg12.761
r_dihedral_angle_1_deg6.676
r_scangle_it3.573
r_scbond_it2.304
r_angle_refined_deg1.54
r_mcangle_it1.431
r_angle_other_deg0.919
r_mcbond_it0.845
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.75
r_dihedral_angle_4_deg21.851
r_dihedral_angle_3_deg12.761
r_dihedral_angle_1_deg6.676
r_scangle_it3.573
r_scbond_it2.304
r_angle_refined_deg1.54
r_mcangle_it1.431
r_angle_other_deg0.919
r_mcbond_it0.845
r_mcbond_other0.254
r_chiral_restr0.089
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3640
Nucleic Acid Atoms
Solvent Atoms579
Heterogen Atoms10

Software

Software
Software NamePurpose
CrystalCleardata collection
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling