3HEZ

Exploring backbone pattern in alpha/beta-peptide helix bundles: The GCN4-pLI side chain sequence on different (alpha-alpha-alpha-beta) backbones


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52980.1 M Tris pH 8.5, 25% v/v tert-butanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0138.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.817α = 90
b = 43.082β = 96
c = 37.001γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 6000confocal mirrors2007-04-27MSINGLE 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
1222.8497.80.047204.46732
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)
122.191.90.134.71.6

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 1GCM222.846377319980.15920.157030.20148RANDOM12.062
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]
0.42-1.260.02-0.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.724
r_dihedral_angle_4_deg19.245
r_dihedral_angle_3_deg13.774
r_dihedral_angle_1_deg3.85
r_scangle_it2.93
r_scbond_it1.793
r_angle_refined_deg1.644
r_angle_other_deg1.163
r_mcangle_it1.03
r_mcbond_it0.649
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.724
r_dihedral_angle_4_deg19.245
r_dihedral_angle_3_deg13.774
r_dihedral_angle_1_deg3.85
r_scangle_it2.93
r_scbond_it1.793
r_angle_refined_deg1.644
r_angle_other_deg1.163
r_mcangle_it1.03
r_mcbond_it0.649
r_symmetry_vdw_other0.243
r_nbd_other0.217
r_xyhbond_nbd_refined0.186
r_symmetry_hbond_refined0.186
r_nbd_refined0.181
r_symmetry_vdw_refined0.174
r_nbtor_refined0.164
r_mcbond_other0.153
r_chiral_restr0.098
r_nbtor_other0.079
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_bond_other_d0.004
r_gen_planes_other0.001
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 Atoms877
Nucleic Acid Atoms
Solvent Atoms130
Heterogen Atoms38

Software

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