2AG3

Heterocyclic Peptide Backbone Modification in Gcn4-pLI Based Coiled Coils: Substitution of the K(15)-L(16) amide with a triazole


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52952.0 M ammonium sulfate, 0.1M M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
1.8131.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.138α = 90
b = 35.138β = 90
c = 47.76γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVosmic confocal mirrors2004-12-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
1235.1499.10.05919.18.0522702
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)
122.0799.10.3524.4

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 REPLACEMENTTHROUGHOUT235.14227010199.10.2480.2450.306RANDOM31.74
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]
1.231.23-2.47
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.734
r_dihedral_angle_3_deg20.735
r_dihedral_angle_1_deg16.766
r_dihedral_angle_4_deg6.762
r_scangle_it4.53
r_angle_refined_deg3.612
r_scbond_it3.233
r_mcangle_it2.473
r_mcbond_it1.744
r_angle_other_deg1.351
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.734
r_dihedral_angle_3_deg20.735
r_dihedral_angle_1_deg16.766
r_dihedral_angle_4_deg6.762
r_scangle_it4.53
r_angle_refined_deg3.612
r_scbond_it3.233
r_mcangle_it2.473
r_mcbond_it1.744
r_angle_other_deg1.351
r_mcbond_other0.52
r_symmetry_hbond_refined0.359
r_xyhbond_nbd_refined0.303
r_chiral_restr0.245
r_nbd_refined0.2
r_nbtor_refined0.198
r_nbd_other0.194
r_symmetry_vdw_refined0.151
r_symmetry_vdw_other0.135
r_nbtor_other0.133
r_bond_refined_d0.041
r_gen_planes_refined0.016
r_gen_planes_other0.002
r_bond_other_d0.001
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_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 Atoms213
Nucleic Acid Atoms
Solvent Atoms22
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
d*TREKdata scaling
PDB_EXTRACTdata extraction
CrystalCleardata reduction
PHASERphasing