3C3G

alpha/beta-Peptide helix bundles: The GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52980.1 M HEPES pH 7.5, 4.3 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0439.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.414α = 90
b = 38.414β = 90
c = 46.494γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 6000confocal mirrors2007-03-26MSINGLE 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
11.846.598.50.04436.412.535603507
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)
11.81.992.90.3584.43.8

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 REPLACEMENTTHROUGHOUT1.823.45334115298.510.20930.207530.24433RANDOM15.138
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]
0.90.9-1.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg46.232
r_dihedral_angle_3_deg13.695
r_dihedral_angle_1_deg6.933
r_scangle_it3.904
r_scbond_it2.484
r_angle_refined_deg2.139
r_mcangle_it1.514
r_angle_other_deg1.412
r_mcbond_it1.263
r_nbd_other0.241
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg46.232
r_dihedral_angle_3_deg13.695
r_dihedral_angle_1_deg6.933
r_scangle_it3.904
r_scbond_it2.484
r_angle_refined_deg2.139
r_mcangle_it1.514
r_angle_other_deg1.412
r_mcbond_it1.263
r_nbd_other0.241
r_symmetry_vdw_other0.233
r_mcbond_other0.223
r_nbd_refined0.209
r_symmetry_vdw_refined0.205
r_xyhbond_nbd_refined0.178
r_symmetry_hbond_refined0.171
r_nbtor_refined0.168
r_chiral_restr0.131
r_nbtor_other0.081
r_bond_other_d0.018
r_bond_refined_d0.015
r_gen_planes_refined0.013
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 Atoms254
Nucleic Acid Atoms
Solvent Atoms49
Heterogen Atoms6

Software

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