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X-RAY DIFFRACTION
Materials and Methods page
2FDO
  •   Crystallization Hide
    Crystallization Experiments
    Method VAPOR DIFFUSION, HANGING DROP
    pH 8.5
    Temperature 293.0
    Details 45% MPD, 0.2 M ammonium sulfate and 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 45.21 α = 90
    b = 48.87 β = 90
    c = 86.69 γ = 90
     
    Space Group
    Space Group Name:    P 21 21 21
     
     
  •   Diffraction Hide
    Diffraction Experiment
    Diffrn ID 1
    Data Collection Temperature 100
     
    Diffraction Detector
    Detector CCD
    Type ADSC QUANTUM 315
    Details MIRROR
    Collection Date 2005-03-01
     
    Diffraction Radiation
    Monochromator SI 111 CHANNEL
    Diffraction Protocol MAD
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-ID
    Wavelength List 0.97902, 0.97919
    Site APS
    Beamline 19-ID
     
     
  •   Refinement Data Hide
    Reflection Details
    Observed Criterion Sigma (F) 0.0
    Observed Criterion Sigma(I) -3.0
    Resolution(High) 2.4
    Resolution(Low) 19.96
    Number Reflections(All) 7822
    Number Reflections(Observed) 7822
    Percent Possible(Observed) 97.97
    R Merge I(Observed) 0.11
    Redundancy 6.7
     
    High Resolution Shell Details
    Resolution(High) 2.4
    Resolution(Low) 2.459
    Percent Possible(All) 89.55
    R Merge I(Observed) 0.42
    Mean I Over Sigma(Observed) 3.9
    R-Sym I(Observed) 0.42
    Redundancy 5.3
    Number Unique Reflections(All) 463
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method MAD
    reflnsShellList 2.4
    Resolution(Low) 19.96
    Cut-off Sigma(I) 0.0
    Cut-off Sigma(F) 0.0
    Number of Reflections(all) 7773
    Number of Reflections(Observed) 7773
    Number of Reflections(R-Free) 367
    Percent Reflections(Observed) 97.97
    R-Factor(All) 0.20127
    R-Factor(Observed) 0.20127
    R-Work 0.19883
    R-Free 0.25253
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 54.484
    Anisotropic B[1][1] -0.87
    Anisotropic B[1][2] 0.0
    Anisotropic B[1][3] 0.0
    Anisotropic B[2][2] 0.16
    Anisotropic B[2][3] 0.0
    Anisotropic B[3][3] 0.72
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 2.4
    Shell Resolution(Low) 2.459
    Number of Reflections(Observed) 463
    Number of Reflections(R-Free) 34
    Number of Reflections(R-Work) 463
    R-Factor(R-Work) 0.25
    R-Factor(R-Free) 0.332
    Percent Reflections(Observed) 89.55
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_scangle_it 4.26
    r_scbond_it 3.1
    r_mcangle_it 1.627
    r_mcbond_it 1.407
    r_nbd_refined 0.209
    r_gen_planes_refined 0.007
    r_chiral_restr 0.113
    r_dihedral_angle_4_deg 13.36
    r_dihedral_angle_3_deg 18.184
    r_dihedral_angle_2_deg 29.002
    r_dihedral_angle_1_deg 7.47
    r_angle_refined_deg 1.738
    r_bond_refined_d 0.021
    r_nbtor_refined 0.307
    r_xyhbond_nbd_refined 0.136
    r_symmetry_vdw_refined 0.187
    r_symmetry_hbond_refined 0.086
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 1429
    Nucleic Acid Atoms 0
    Heterogen Atoms 0
    Solvent Atoms 27
     
     
  •   Software and Computing Hide
    Computing
    Data Collection SBCCOLLECT
    Data Reduction (intensity integration) HKL-2000
    Data Reduction (data scaling) HKL-2000
    Structure Solution HKL-3000, SHELXD, SHELXE, MLPHARE, DM, SOLVE, RESOLVE, COOT, CCP4, O
    Structure Refinement REFMAC 5.2.0005, COOT
     
    Software
    refinement REFMAC version: 5.2.0005