5WAV | pdb_00005wav

Fc AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52950.1M Hepes pH7.5 10% v/v polyethylene glycol 8000 8% v/v ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.7154.64

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.532α = 90
b = 79.977β = 90
c = 139.658γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300-HS2013-07-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97856APS21-ID-G

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
12.628.5499.940.057307.516462
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.64

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.628.5416462123499.940.22110.218220.21530.259980.2549RANDOM58.203
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]
-21.4-15.1636.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.888
r_dihedral_angle_4_deg22.217
r_dihedral_angle_3_deg14.851
r_long_range_B_refined10.372
r_long_range_B_other10.372
r_scangle_other6.752
r_mcangle_it6.45
r_mcangle_other6.448
r_dihedral_angle_1_deg5.67
r_scbond_it4.442
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.888
r_dihedral_angle_4_deg22.217
r_dihedral_angle_3_deg14.851
r_long_range_B_refined10.372
r_long_range_B_other10.372
r_scangle_other6.752
r_mcangle_it6.45
r_mcangle_other6.448
r_dihedral_angle_1_deg5.67
r_scbond_it4.442
r_scbond_other4.44
r_mcbond_other4.339
r_mcbond_it4.338
r_angle_refined_deg1.655
r_angle_other_deg1.01
r_chiral_restr0.089
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3332
Nucleic Acid Atoms
Solvent Atoms131
Heterogen Atoms117

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing