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X-RAY DIFFRACTION
Materials and Methods page
3RTE
  •   Crystallization Hide
    Crystallization Experiments
    Method VAPOR DIFFUSION, HANGING DROP
    pH 6.5
    Temperature 293.0
    Details 0.1M Na Cacodylate, 1.6 M Na Citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 122.44 α = 90
    b = 122.44 β = 90
    c = 155.05 γ = 90
     
    Space Group
    Space Group Name:    I 4 2 2
     
     
  •   Diffraction Hide
    Diffraction Experiment
    Diffrn ID 1
    Data Collection Temperature 100
     
    Diffraction Detector
    Detector CCD
    Type ADSC QUANTUM 210r
    Details MIRRORS
    Collection Date 2009-06-11
     
    Diffraction Radiation
    Monochromator SI(111)
    Diffraction Protocol SINGLE WAVELENGTH
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-BM
    Wavelength List 0.97918
    Site APS
    Beamline 19-BM
     
     
  •   Refinement Data Hide
    Reflection Details
    Observed Criterion Sigma (F) 0.0
    Observed Criterion Sigma(I) -3.0
    Resolution(High) 2.1
    Resolution(Low) 50
    Number Reflections(All) 34648
    Number Reflections(Observed) 32084
    Percent Possible(Observed) 92.7
    R Merge I(Observed) 0.067
    B(Isotropic) From Wilson Plot 34.6
    Redundancy 6.8
     
    High Resolution Shell Details
    Resolution(High) 2.1
    Resolution(Low) 2.14
    Percent Possible(All) 89.1
    R Merge I(Observed) 0.843
    Mean I Over Sigma(Observed) 2.0
    R-Sym I(Observed) 0.843
    Redundancy 6.1
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method MOLECULAR REPLACEMENT
    reflnsShellList 2.1
    Resolution(Low) 50.0
    Cut-off Sigma(F) 0.0
    Number of Reflections(Observed) 32082
    Number of Reflections(R-Free) 1625
    Percent Reflections(Observed) 92.62
    R-Factor(Observed) 0.164
    R-Work 0.162
    R-Free 0.207
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 39.208
    Anisotropic B[1][1] -0.34
    Anisotropic B[1][2] 0.0
    Anisotropic B[1][3] 0.0
    Anisotropic B[2][2] -0.34
    Anisotropic B[2][3] 0.0
    Anisotropic B[3][3] 0.69
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 2.1
    Shell Resolution(Low) 2.154
    Number of Reflections(R-Free) 114
    Number of Reflections(R-Work) 2101
    R-Factor(R-Work) 0.211
    R-Factor(R-Free) 0.259
    Percent Reflections(Observed) 88.0
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_scangle_it 4.684
    r_scbond_it 2.893
    r_mcangle_it 1.633
    r_mcbond_other 0.0
    r_bond_refined_d 0.02
    r_bond_other_d 0.0
    r_angle_refined_deg 1.835
    r_angle_other_deg 4.22
    r_dihedral_angle_1_deg 6.032
    r_dihedral_angle_2_deg 38.481
    r_dihedral_angle_3_deg 14.865
    r_dihedral_angle_4_deg 14.295
    r_chiral_restr 0.106
    r_gen_planes_refined 0.008
    r_gen_planes_other 0.009
    r_mcbond_it 0.904
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 3780
    Nucleic Acid Atoms 0
    Heterogen Atoms 104
    Solvent Atoms 142
     
     
  •   Software and Computing Hide
    Computing
    Data Collection HKL-3000
    Data Reduction (intensity integration) HKL-3000
    Data Reduction (data scaling) HKL-3000
    Structure Solution HKL3000: MOLREP
    Structure Refinement REFMAC 5.5.0109
     
    Software
    data extraction pdb_extract version: 3.006
    refinement REFMAC5 version: 5.5.0109