2BR9

14-3-3 Protein Epsilon (Human) Complexed to Peptide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1O9DPDB ENTRY 1O9D

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1840% MPD, 5% PEG10000, 0.1M CACODYLATE PH6.5. PROTEIN IN 150MM NACL, 50MM TRIS PH8, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.448.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.011α = 90
b = 81.533β = 90
c = 80.966γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.7536.4299.20.0916.15.3138812
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)
11.751.8497.40.641.93.7

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 1O9D1.7556.342552962899.10.190.1880.239RANDOM28.45
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]
-1.780.591.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.504
r_dihedral_angle_4_deg19.269
r_dihedral_angle_3_deg14.027
r_scangle_it5.254
r_dihedral_angle_1_deg4.961
r_scbond_it3.502
r_mcangle_it1.817
r_angle_refined_deg1.644
r_mcbond_it1.393
r_nbtor_refined0.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.504
r_dihedral_angle_4_deg19.269
r_dihedral_angle_3_deg14.027
r_scangle_it5.254
r_dihedral_angle_1_deg4.961
r_scbond_it3.502
r_mcangle_it1.817
r_angle_refined_deg1.644
r_mcbond_it1.393
r_nbtor_refined0.303
r_nbd_refined0.211
r_symmetry_vdw_refined0.21
r_xyhbond_nbd_refined0.174
r_symmetry_hbond_refined0.142
r_chiral_restr0.131
r_bond_refined_d0.019
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms1857
Nucleic Acid Atoms
Solvent Atoms146
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing