4TPR

Structure of Tau5 antibody Fab fragment


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52950.2 M NaCl, 0.1 M Bis-Tris, 25 % w/v PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.3247

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 129.374α = 90
b = 50.408β = 115.35
c = 75.169γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2011-12-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X120.97004EMBL/DESY, HAMBURGX12

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
11.667.9393.90.15610.647.23654464
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)
11.61.6464.31.61.226.69

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 DIFFRACTIONTHROUGHOUT12E81.667.9351747273694.070.145020.142590.19109RANDOM18.284
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]
-0.4-0.21-0.020.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.073
r_sphericity_free31.698
r_dihedral_angle_4_deg17.547
r_dihedral_angle_3_deg11.841
r_sphericity_bonded8.527
r_dihedral_angle_1_deg6.324
r_long_range_B_refined4.089
r_long_range_B_other4.089
r_rigid_bond_restr3.059
r_scangle_other2.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.073
r_sphericity_free31.698
r_dihedral_angle_4_deg17.547
r_dihedral_angle_3_deg11.841
r_sphericity_bonded8.527
r_dihedral_angle_1_deg6.324
r_long_range_B_refined4.089
r_long_range_B_other4.089
r_rigid_bond_restr3.059
r_scangle_other2.99
r_scbond_it2.591
r_scbond_other2.586
r_mcangle_it2.508
r_mcangle_other2.508
r_mcbond_it1.912
r_mcbond_other1.909
r_angle_refined_deg1.364
r_angle_other_deg0.751
r_chiral_restr0.084
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3369
Nucleic Acid Atoms
Solvent Atoms343
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing