3HEV

Cyclic residues in alpha/beta-peptide helix bundles: GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone with a cyclic beta-residue at position 19


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52981.6 M ammonium sulfate, 0.1 M MES pH 6.5, 10% v/v dioxane, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0840.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.862α = 90
b = 38.862β = 90
c = 46.375γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDBRUKER SMART 6000confocal mirrors2007-08-10MSINGLE 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
1223.6498.30.04914.64.52674
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)
122.10.3212.52.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 3C3G223.64253912199.510.238130.236020.28532RANDOM19.901
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]
2.112.11-4.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg52.556
r_dihedral_angle_3_deg13.778
r_dihedral_angle_1_deg6.241
r_scangle_it4.16
r_scbond_it2.591
r_angle_refined_deg2.085
r_angle_other_deg1.4
r_mcangle_it1.375
r_mcbond_it1.075
r_symmetry_vdw_refined0.331
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg52.556
r_dihedral_angle_3_deg13.778
r_dihedral_angle_1_deg6.241
r_scangle_it4.16
r_scbond_it2.591
r_angle_refined_deg2.085
r_angle_other_deg1.4
r_mcangle_it1.375
r_mcbond_it1.075
r_symmetry_vdw_refined0.331
r_symmetry_hbond_refined0.304
r_xyhbond_nbd_refined0.265
r_symmetry_vdw_other0.232
r_nbd_other0.223
r_nbd_refined0.196
r_nbtor_refined0.175
r_mcbond_other0.169
r_chiral_restr0.146
r_nbtor_other0.078
r_bond_refined_d0.015
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms250
Nucleic Acid Atoms
Solvent Atoms38
Heterogen Atoms

Software

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