1W5G

An anti-parallel four helix bundle (acetimide modification).


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP10HANGING DROP, 1UL OF 1MG/ML PEPTIDE IN WATER, 1UL 100MM CAPS, 30% PEG 400, PH 10.5.
Crystal Properties
Matthews coefficientSolvent content
238.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.238α = 90
b = 35.238β = 90
c = 104.647γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CONFOCAL2004-05-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
12.1634.881000.0517.35.3739602
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)
12.162.2497.60.226.55.01

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.1651.99375417699.40.3050.3040.337RANDOM40.43
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]
1.161.16-2.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.729
r_scangle_it4.093
r_scbond_it2.437
r_mcangle_it1.655
r_angle_refined_deg1.526
r_mcbond_it0.891
r_angle_other_deg0.876
r_symmetry_vdw_other0.286
r_xyhbond_nbd_refined0.285
r_nbd_other0.218
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.729
r_scangle_it4.093
r_scbond_it2.437
r_mcangle_it1.655
r_angle_refined_deg1.526
r_mcbond_it0.891
r_angle_other_deg0.876
r_symmetry_vdw_other0.286
r_xyhbond_nbd_refined0.285
r_nbd_other0.218
r_nbd_refined0.209
r_symmetry_vdw_refined0.205
r_nbtor_other0.194
r_chiral_restr0.068
r_symmetry_hbond_refined0.02
r_bond_refined_d0.018
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms491
Nucleic Acid Atoms
Solvent Atoms2
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling
MOLREPphasing