2C63

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


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BQ0PDB ENTRY 2BQ0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.2M MGCL2, 0.1M HEPES PH 7.5, 25% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.551.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.251α = 90
b = 79.398β = 95.15
c = 125.109γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-10-24MSINGLE 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
12.1566.9699.90.08123.861914
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)
12.152.271000.52.53.8

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 2BQ02.1512560014188399.90.1850.1840.248RANDOM38.86
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]
0.350.371.28-1.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.899
r_dihedral_angle_4_deg23.341
r_dihedral_angle_3_deg15.63
r_scangle_it10.103
r_scbond_it7.81
r_dihedral_angle_1_deg5.61
r_mcangle_it4.297
r_mcbond_it3.274
r_angle_refined_deg1.467
r_angle_other_deg0.903
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.899
r_dihedral_angle_4_deg23.341
r_dihedral_angle_3_deg15.63
r_scangle_it10.103
r_scbond_it7.81
r_dihedral_angle_1_deg5.61
r_mcangle_it4.297
r_mcbond_it3.274
r_angle_refined_deg1.467
r_angle_other_deg0.903
r_nbd_refined0.209
r_symmetry_vdw_refined0.2
r_symmetry_vdw_other0.198
r_symmetry_hbond_refined0.187
r_xyhbond_nbd_refined0.178
r_nbtor_refined0.176
r_nbd_other0.171
r_chiral_restr0.092
r_nbtor_other0.087
r_bond_refined_d0.017
r_gen_planes_refined0.005
r_bond_other_d0.001
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_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 Atoms7489
Nucleic Acid Atoms
Solvent Atoms397
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing