3O11

Anti-beta-amyloid antibody c706 fab in space group c2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
13.52930.1 M CITRATE PH 3.5, 18% PEG 8000 CRYO CONDITIONS, 0.1 M CITRATE PH 3.5, 25% PEG 8000, 20% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 136.04α = 90
b = 45.02β = 92.69
c = 158.2γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95CCDRIGAKU SATURN 944VARIMAX HF2008-02-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF

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
12.85385.40.07812.3620634-396
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)
12.82.982.30.4822.46.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3MCL2.815200432004343283.30.2230.220.304RANDOM70.3
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]
-2.54-0.493.55-1.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.631
r_scangle_it24.593
r_dihedral_angle_3_deg20.009
r_scbond_it17.315
r_dihedral_angle_4_deg16.869
r_dihedral_angle_1_deg6.923
r_mcangle_it6.327
r_mcbond_it2.853
r_angle_refined_deg1.347
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.631
r_scangle_it24.593
r_dihedral_angle_3_deg20.009
r_scbond_it17.315
r_dihedral_angle_4_deg16.869
r_dihedral_angle_1_deg6.923
r_mcangle_it6.327
r_mcbond_it2.853
r_angle_refined_deg1.347
r_nbtor_refined0.302
r_symmetry_vdw_refined0.251
r_nbd_refined0.22
r_symmetry_hbond_refined0.176
r_xyhbond_nbd_refined0.145
r_chiral_restr0.083
r_bond_refined_d0.009
r_gen_planes_refined0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6540
Nucleic Acid Atoms
Solvent Atoms96
Heterogen Atoms

Software

Software
Software NamePurpose
CrystalCleardata collection
AMoREphasing
REFMACrefinement
d*TREKdata reduction
d*TREKdata scaling