2BQ0

14-3-3 Protein Beta (Human)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QJAPDB ENTRY 1QJA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
180.05M MGCL2,0.1M HEPES PH7.5, 30% PEG MME 550, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.754.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.605α = 90
b = 123.79β = 114.98
c = 54.755γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS HTCMIRRORS2005-04-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E

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
12.538.7297.70.115.14.921068
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)
12.52.6496.60.3825

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 1QJA2.561.919984107497.60.2170.2140.273RANDOM28.16
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]
0.72-1.1-1.31-0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.56
r_dihedral_angle_4_deg19.065
r_dihedral_angle_3_deg16.716
r_dihedral_angle_1_deg5.511
r_scangle_it2.127
r_scbond_it1.338
r_angle_refined_deg1.227
r_mcangle_it0.896
r_angle_other_deg0.776
r_mcbond_it0.579
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.56
r_dihedral_angle_4_deg19.065
r_dihedral_angle_3_deg16.716
r_dihedral_angle_1_deg5.511
r_scangle_it2.127
r_scbond_it1.338
r_angle_refined_deg1.227
r_mcangle_it0.896
r_angle_other_deg0.776
r_mcbond_it0.579
r_nbd_refined0.226
r_symmetry_vdw_other0.217
r_nbtor_refined0.185
r_nbd_other0.165
r_xyhbond_nbd_refined0.138
r_symmetry_hbond_refined0.107
r_symmetry_vdw_refined0.097
r_nbtor_other0.086
r_chiral_restr0.068
r_bond_refined_d0.011
r_gen_planes_refined0.004
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 Atoms3657
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing