4UB0

New design for monovalent bispecific IgG through cysteine engineering of the CH1-CL interface


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293protein @ 19 mg/ml in 10 mM Tris-HCl, pH 8.0, 100 mM NaCl; 0.018 M of each of the following salt solutions: CaCl2, CoCl2, and CdCl2; 18% PEG 3350 and 5% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.7555.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.154α = 90
b = 64.045β = 129.09
c = 82.395γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-10-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID0.97931APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.253.697.411.63.825434
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)
12.22.3197.90.3972.83.8

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.253.623745127795.220.233080.231990.25202RANDOM33.35
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]
-0.830.91-3.711.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.962
r_dihedral_angle_3_deg12.869
r_dihedral_angle_4_deg11.441
r_dihedral_angle_1_deg5.972
r_long_range_B_refined4.314
r_long_range_B_other4.313
r_mcangle_it2.27
r_mcangle_other2.269
r_scangle_other1.862
r_mcbond_it1.356
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.962
r_dihedral_angle_3_deg12.869
r_dihedral_angle_4_deg11.441
r_dihedral_angle_1_deg5.972
r_long_range_B_refined4.314
r_long_range_B_other4.313
r_mcangle_it2.27
r_mcangle_other2.269
r_scangle_other1.862
r_mcbond_it1.356
r_mcbond_other1.355
r_scbond_it1.128
r_scbond_other1.128
r_angle_refined_deg1.027
r_angle_other_deg0.662
r_chiral_restr0.061
r_bond_refined_d0.005
r_gen_planes_refined0.003
r_bond_other_d0.001
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3262
Nucleic Acid Atoms
Solvent Atoms19
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement