3ZX1

Multicopper oxidase from Campylobacter jejuni: a metallo-oxidase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.532% PEG 3350, 0.2M MGCL2, 0.1M BIS-TRIS PROPANE PH5.5, 3% DIOXANE.
Crystal Properties
Matthews coefficientSolvent content
1.9436.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.81α = 90
b = 94.86β = 100.63
c = 50.38γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2009-11-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.9549.5199.40.0714.94.332673233.62
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)
11.952.0697.30.373.54.2

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2YXW1.9549.5130986165699.350.162550.16020.20714RANDOM26.754
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]
0.110.7-0.160.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.557
r_dihedral_angle_4_deg17.452
r_dihedral_angle_3_deg15.862
r_dihedral_angle_1_deg7.055
r_scangle_it4.031
r_scbond_it2.488
r_angle_refined_deg1.534
r_mcangle_it1.447
r_mcbond_it0.811
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.557
r_dihedral_angle_4_deg17.452
r_dihedral_angle_3_deg15.862
r_dihedral_angle_1_deg7.055
r_scangle_it4.031
r_scbond_it2.488
r_angle_refined_deg1.534
r_mcangle_it1.447
r_mcbond_it0.811
r_nbtor_refined0.313
r_symmetry_hbond_refined0.204
r_nbd_refined0.197
r_xyhbond_nbd_refined0.144
r_symmetry_vdw_refined0.142
r_chiral_restr0.11
r_metal_ion_refined0.038
r_bond_refined_d0.015
r_gen_planes_refined0.007
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_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 Atoms3820
Nucleic Acid Atoms
Solvent Atoms318
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
MrBUMPphasing