3W92

Crystal Structure Analysis of the synthetic GCN4 Thioester coiled coil peptide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1IJ21IJ2, 1IJ3
experimental modelPDB 1IJ31IJ2, 1IJ3

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72932.2M Sodium Acetate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3447.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.76α = 90
b = 33.552β = 90
c = 94.998γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152011-05-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.972ESRFID23-1

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
11.355099.80.08210.524.82300122947
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)
11.351.37990.87620.11103

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1IJ2, 1IJ31.3547.52300122857117499.470.16530.16390.1895RANDOM21.2541
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]
-0.17-0.820.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.342
r_sphericity_free17.247
r_dihedral_angle_3_deg14.528
r_sphericity_bonded11.686
r_dihedral_angle_4_deg11.494
r_scangle_it6.635
r_scbond_it4.374
r_mcangle_it3.267
r_dihedral_angle_1_deg2.979
r_angle_refined_deg2.582
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.342
r_sphericity_free17.247
r_dihedral_angle_3_deg14.528
r_sphericity_bonded11.686
r_dihedral_angle_4_deg11.494
r_scangle_it6.635
r_scbond_it4.374
r_mcangle_it3.267
r_dihedral_angle_1_deg2.979
r_angle_refined_deg2.582
r_rigid_bond_restr2.202
r_mcbond_it2.178
r_mcbond_other1.65
r_angle_other_deg1.244
r_chiral_restr0.129
r_bond_refined_d0.026
r_gen_planes_other0.014
r_gen_planes_refined0.012
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms753
Nucleic Acid Atoms
Solvent Atoms115
Heterogen Atoms76

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection