2C74

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
15.60.1M CITRATE PH 5.6, 20% ISOPROPANOL, 20% PEG4000
Crystal Properties
Matthews coefficientSolvent content
3.1560.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.731α = 90
b = 75.36β = 90
c = 113.529γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-10-01MSINGLE 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
12.738.999.80.08123.518419
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)
12.72.8599.90.482.43.6

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 2BQ02.762.991744593599.70.2240.220.291RANDOM53.16
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]
-1.99-2.194.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.271
r_dihedral_angle_4_deg19.068
r_dihedral_angle_3_deg16.339
r_dihedral_angle_1_deg4.777
r_scangle_it2.346
r_scbond_it1.443
r_angle_refined_deg1.391
r_mcangle_it0.987
r_angle_other_deg0.855
r_mcbond_it0.588
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.271
r_dihedral_angle_4_deg19.068
r_dihedral_angle_3_deg16.339
r_dihedral_angle_1_deg4.777
r_scangle_it2.346
r_scbond_it1.443
r_angle_refined_deg1.391
r_mcangle_it0.987
r_angle_other_deg0.855
r_mcbond_it0.588
r_symmetry_hbond_refined0.232
r_nbd_refined0.228
r_symmetry_vdw_other0.228
r_nbtor_refined0.186
r_nbd_other0.167
r_symmetry_vdw_refined0.165
r_xyhbond_nbd_refined0.164
r_nbtor_other0.086
r_chiral_restr0.073
r_bond_refined_d0.014
r_gen_planes_refined0.005
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_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 Atoms3659
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing