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X-RAY DIFFRACTION
Materials and Methods page
1Z7A
  •   Crystallization Hide
    Crystallization Experiments
    Method VAPOR DIFFUSION, SITTING DROP
    pH 5.6
    Temperature 298.0
    Details PEG4K, i-PrOH, NaCitrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 101.65 α = 60.71
    b = 101.77 β = 61.24
    c = 100.99 γ = 89.9
     
    Space Group
    Space Group Name:    P 1
     
     
  •   Diffraction Hide
    Diffraction Experiment
    Diffrn ID 1
    Data Collection Temperature 100
     
    Diffraction Detector
    Detector CCD
    Type CUSTOM-MADE
    Collection Date 2004-12-20
     
    Diffraction Radiation
    Monochromator double crystal
    Diffraction Protocol SINGLE WAVELENGTH
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-BM
    Wavelength 0.97945
    Wavelength List 0.97945
    Site APS
    Beamline 19-BM
     
     
  •   Refinement Data Hide
    Reflection Details
    Observed Criterion Sigma (F) 0.0
    Observed Criterion Sigma(I) 0.0
    Resolution(High) 1.7
    Resolution(Low) 50
    Number Reflections(All) 323545
    Number Reflections(Observed) 304779
    R Merge I(Observed) 0.082
     
    High Resolution Shell Details
    Resolution(High) 1.7
    Resolution(Low) 1.76
    Percent Possible(All) 71.2
    R Merge I(Observed) 0.303
    Mean I Over Sigma(Observed) 2.87
    Redundancy 3.1
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method SAD
    reflnsShellList 1.71
    Resolution(Low) 50.0
    Number of Reflections(all) 323545
    Number of Reflections(Observed) 289370
    Number of Reflections(R-Free) 15394
    Percent Reflections(Observed) 95.9
    R-Factor(Observed) 0.15224
    R-Work 0.15105
    R-Free 0.17461
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 9.72
    Anisotropic B[1][1] -0.03
    Anisotropic B[1][2] 0.19
    Anisotropic B[1][3] -0.25
    Anisotropic B[2][2] 0.13
    Anisotropic B[2][3] -0.26
    Anisotropic B[3][3] 0.4
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 1.71
    Shell Resolution(Low) 1.756
    Number of Reflections(R-Free) 987
    Number of Reflections(R-Work) 19037
    R-Factor(R-Work) 0.201
    R-Factor(R-Free) 0.241
    Percent Reflections(Observed) 85.22
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_scangle_it 2.79
    r_scbond_it 1.95
    r_mcangle_it 1.01
    r_mcbond_it 0.939
    r_nbd_refined 0.202
    r_gen_planes_refined 0.006
    r_chiral_restr 0.087
    r_dihedral_angle_4_deg 15.11
    r_dihedral_angle_3_deg 13.555
    r_dihedral_angle_2_deg 34.234
    r_dihedral_angle_1_deg 6.098
    r_angle_refined_deg 1.213
    r_bond_refined_d 0.011
    r_nbtor_refined 0.31
    r_xyhbond_nbd_refined 0.125
    r_symmetry_vdw_refined 0.228
    r_symmetry_hbond_refined 0.164
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 19654
    Nucleic Acid Atoms 0
    Heterogen Atoms 150
    Solvent Atoms 2141
     
     
  •   Software and Computing Hide
    Computing
    Data Reduction (intensity integration) HKL-2000
    Data Reduction (data scaling) SCALEPACK
    Structure Solution HKL-2000_ph
    Structure Refinement REFMAC 5.2.0005
     
    Software
    refinement REFMAC version: 5.2.0005