2BT6

Ru(bpy)2(mbpy)-Modified Bovine Adrenodoxin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.430% PEG 4000, 10% GLYCEROL, 10MM TRIS, PH 7.4, 10MM MGCL2, 20 MG/ML PROTEIN
Crystal Properties
Matthews coefficientSolvent content
2.7154.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.51α = 90
b = 56.97β = 90
c = 79.08γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCHDYNAMICALLY BENDABLE MIRROR2003-09-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.55095.70.0519.17.23590720.2
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)
11.51.5989.60.384.46.2

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 1AYF1.52034414182297.30.1630.1610.186RANDOM18.28
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]
-0.360.6-0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.783
r_dihedral_angle_4_deg17.404
r_dihedral_angle_3_deg10.546
r_dihedral_angle_1_deg5.456
r_scangle_it4.881
r_angle_refined_deg4.631
r_scbond_it3.68
r_mcangle_it2.052
r_mcbond_it1.667
r_angle_other_deg0.815
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.783
r_dihedral_angle_4_deg17.404
r_dihedral_angle_3_deg10.546
r_dihedral_angle_1_deg5.456
r_scangle_it4.881
r_angle_refined_deg4.631
r_scbond_it3.68
r_mcangle_it2.052
r_mcbond_it1.667
r_angle_other_deg0.815
r_symmetry_vdw_other0.22
r_nbd_refined0.214
r_nbtor_refined0.197
r_nbd_other0.185
r_symmetry_vdw_refined0.184
r_symmetry_hbond_refined0.134
r_xyhbond_nbd_refined0.119
r_chiral_restr0.08
r_nbtor_other0.08
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms1605
Nucleic Acid Atoms
Solvent Atoms211
Heterogen Atoms87

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
AMoREphasing