5D8J

Development of a therapeutic monoclonal antibody targeting secreted aP2 to treat type 2 diabetes.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5296100mM 2-(N-morpholino)ethanesulfonic acid, 150mM ammonium sulfate, 24% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.6854.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.499α = 90
b = 66.04β = 111.67
c = 75.678γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 6M-F2013-05-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.97949DiamondI02

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
12.2333.0398.60.0116.82.6130776.8
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)
12.232.3798.40.3521.72.6

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 REPLACEMENTTHROUGHOUT333.021226466497.120.208210.204850.26922RANDOM29.673
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]
-1.561.20.290.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.211
r_dihedral_angle_4_deg23.175
r_dihedral_angle_3_deg19.009
r_dihedral_angle_1_deg8.591
r_long_range_B_refined2.076
r_long_range_B_other2.076
r_angle_refined_deg1.729
r_angle_other_deg1.003
r_mcangle_it0.733
r_mcangle_other0.733
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.211
r_dihedral_angle_4_deg23.175
r_dihedral_angle_3_deg19.009
r_dihedral_angle_1_deg8.591
r_long_range_B_refined2.076
r_long_range_B_other2.076
r_angle_refined_deg1.729
r_angle_other_deg1.003
r_mcangle_it0.733
r_mcangle_other0.733
r_scangle_other0.415
r_mcbond_it0.39
r_mcbond_other0.39
r_scbond_it0.2
r_scbond_other0.196
r_chiral_restr0.094
r_bond_refined_d0.013
r_gen_planes_refined0.008
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 Atoms4308
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing
SCALAdata scaling
xia2data reduction