1OV8

Auracyanin B structure in space group, P65


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52772.25 M Lithium sulfate, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.2161.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.885α = 90
b = 115.885β = 90
c = 108.149γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2002-03-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.08SSRLBL7-1

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
11.9300.05916.92.76483964839-3
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)
11.91.9796.80.4692.52.7

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1QHQ1.926.136483460113322797.740.193270.191890.21916RANDOM15.424
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]
0.380.190.38-0.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg17.811
r_scangle_it4.566
r_dihedral_angle_1_deg4.137
r_scbond_it3.36
r_mcangle_it1.825
r_angle_refined_deg1.651
r_mcbond_it1.366
r_symmetry_vdw_refined0.263
r_nbd_refined0.239
r_symmetry_hbond_refined0.211
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg17.811
r_scangle_it4.566
r_dihedral_angle_1_deg4.137
r_scbond_it3.36
r_mcangle_it1.825
r_angle_refined_deg1.651
r_mcbond_it1.366
r_symmetry_vdw_refined0.263
r_nbd_refined0.239
r_symmetry_hbond_refined0.211
r_xyhbond_nbd_refined0.137
r_chiral_restr0.102
r_bond_refined_d0.012
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_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4040
Nucleic Acid Atoms
Solvent Atoms559
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing