3C3H

alpha/beta-Peptide helix bundles: A GCN4-pLI analogue with an (alpha-alpha-beta) backbone and cyclic beta residues


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52980.1 M Tris pH 8.5, 0.7 M diammonium tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.831.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.507α = 90
b = 35.507β = 90
c = 45.774γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 6000confocal mirrors2007-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.235.598.80.09812.65.617111690
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.392.70.3093.73.7

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 REPLACEMENTTHROUGHOUT2.222.0116067398.880.234680.232510.27771RANDOM10.926
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]
1.41.4-2.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg51.27
r_dihedral_angle_3_deg15.744
r_scangle_it3.691
r_dihedral_angle_1_deg3.59
r_angle_refined_deg2.219
r_scbond_it2.219
r_angle_other_deg1.358
r_mcangle_it1.211
r_mcbond_it0.646
r_mcbond_other0.135
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg51.27
r_dihedral_angle_3_deg15.744
r_scangle_it3.691
r_dihedral_angle_1_deg3.59
r_angle_refined_deg2.219
r_scbond_it2.219
r_angle_other_deg1.358
r_mcangle_it1.211
r_mcbond_it0.646
r_mcbond_other0.135
r_chiral_restr0.125
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d0.002
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms264
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata collection
PROTEUM PLUSdata reduction
PROTEUM PLUSdata scaling
PHASERphasing