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X-RAY DIFFRACTION
Materials and Methods page
3KZP
  •   Crystallization Hide
    Crystallization Experiments
    Method VAPOR DIFFUSION, SITTING DROP
    pH 6.9
    Temperature 293.0
    Details 0.2 M Ca acetate, 0.1 M Na cacodilate, 9% PEG 8K, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 59.77 α = 90
    b = 92.04 β = 90
    c = 96.21 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 2008-11-21
     
    Diffraction Radiation
    Monochromator SI-111 CHANNEL
    Diffraction Protocol single wavelength
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-ID
    Wavelength 0.9786
    Wavelength List 0.9786
    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
    Resolution(Low) 50
    Number Reflections(All) 34443
    Number Reflections(Observed) 34443
    Percent Possible(Observed) 93.7
    R Merge I(Observed) 0.091
    Redundancy 6.5
     
    High Resolution Shell Details
    Resolution(High) 2.0
    Resolution(Low) 2.03
    Percent Possible(All) 88.0
    R Merge I(Observed) 0.513
    Mean I Over Sigma(Observed) 2.8
    R-Sym I(Observed) 0.513
    Redundancy 5.9
    Number Unique Reflections(All) 1520
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method SAD
    reflnsShellList 2.0
    Resolution(Low) 50.0
    Cut-off Sigma(I) 0.0
    Cut-off Sigma(F) 0.0
    Number of Reflections(all) 34327
    Number of Reflections(Observed) 34327
    Number of Reflections(R-Free) 1714
    Percent Reflections(Observed) 93.86
    R-Factor(All) 0.187
    R-Factor(Observed) 0.187
    R-Work 0.185
    R-Free 0.239
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 13.14
    Anisotropic B[1][1] 0.11
    Anisotropic B[1][2] 0.0
    Anisotropic B[1][3] 0.0
    Anisotropic B[2][2] 1.44
    Anisotropic B[2][3] 0.0
    Anisotropic B[3][3] -1.55
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 2.0
    Shell Resolution(Low) 2.05
    Number of Reflections(R-Free) 123
    Number of Reflections(R-Work) 2221
    R-Factor(R-Work) 0.242
    R-Factor(R-Free) 0.282
    Percent Reflections(Observed) 87.99
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_scangle_it 4.135
    r_scbond_it 2.698
    r_mcangle_it 1.617
    r_mcbond_other 0.296
    r_mcbond_it 0.959
    r_gen_planes_other 0.001
    r_gen_planes_refined 0.008
    r_chiral_restr 0.104
    r_dihedral_angle_4_deg 15.007
    r_dihedral_angle_3_deg 13.975
    r_dihedral_angle_2_deg 41.118
    r_dihedral_angle_1_deg 6.303
    r_angle_other_deg 0.999
    r_angle_refined_deg 1.75
    r_bond_other_d 0.006
    r_bond_refined_d 0.022
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 3771
    Nucleic Acid Atoms 0
    Heterogen Atoms 18
    Solvent Atoms 408
     
     
  •   Software and Computing Hide
    Computing
    Data Collection HKL-3000
    Data Reduction (intensity integration) HKL-3000
    Data Reduction (data scaling) HKL-2000
    Structure Solution HKL-3000, MLPHARE, DM, SHELXD, RESOLVE, ARP/WARP
    Structure Refinement REFMAC 5.5.0072, COOT
     
    Software
    refinement COOT
    refinement REFMAC version: 5.5.0072
    model building ARP/WARP
    model building RESOLVE
    model building SHELXD
    model building DM
    model building MLPHARE
    model building HKL-3000
    data collection HKL-3000