1U9F

Heterocyclic Peptide Backbone Modification in GCN4-pLI Based Coiled Coils: Replacement of K(15)L(16)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52950.085M HEPES Na, pH7.5, 8.5% v/v isopropanol, 17% w/v PEG4000, 15% v/v anhydrous glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
3.0860.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.599α = 90
b = 67.599β = 90
c = 86.698γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVosmic confocal mirrors2004-04-30MSINGLE 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
12.231.490.057.48.8107272
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)
12.22.2899.50.3142.3

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 REPLACEMENTTHROUGHOUT2.231.491018251299.810.252370.249250.31977RANDOM34.497
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]
-1.08-1.082.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.034
r_dihedral_angle_3_deg22.614
r_dihedral_angle_4_deg21.469
r_dihedral_angle_1_deg14.472
r_scangle_it4.446
r_scbond_it2.867
r_mcbond_other2.837
r_angle_refined_deg1.928
r_mcbond_it1.802
r_mcangle_it1.788
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.034
r_dihedral_angle_3_deg22.614
r_dihedral_angle_4_deg21.469
r_dihedral_angle_1_deg14.472
r_scangle_it4.446
r_scbond_it2.867
r_mcbond_other2.837
r_angle_refined_deg1.928
r_mcbond_it1.802
r_mcangle_it1.788
r_angle_other_deg1.013
r_symmetry_vdw_other0.251
r_xyhbond_nbd_refined0.22
r_nbd_refined0.205
r_nbd_other0.191
r_symmetry_vdw_refined0.177
r_nbtor_refined0.171
r_symmetry_hbond_refined0.126
r_chiral_restr0.112
r_nbtor_other0.098
r_bond_refined_d0.017
r_bond_other_d0.014
r_gen_planes_refined0.013
r_gen_planes_other0.013
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1081
Nucleic Acid Atoms
Solvent Atoms79
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling
PHASERphasing