3GJE

Rational development of high-affinity T-cell receptor-like antibodies


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROPVAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
2.9558.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.057α = 90
b = 117.057β = 90
c = 78.801γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-02-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

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
12.3304448944489428360

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1RZF2.32544459236299.040.226280.222430.30231RANDOM44.399
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]
0.980.98-1.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.43
r_dihedral_angle_4_deg26.367
r_dihedral_angle_3_deg19.614
r_dihedral_angle_1_deg12.773
r_scangle_it4.029
r_scbond_it2.731
r_mcangle_it2.054
r_angle_refined_deg2.034
r_mcbond_it1.174
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.43
r_dihedral_angle_4_deg26.367
r_dihedral_angle_3_deg19.614
r_dihedral_angle_1_deg12.773
r_scangle_it4.029
r_scbond_it2.731
r_mcangle_it2.054
r_angle_refined_deg2.034
r_mcbond_it1.174
r_nbtor_refined0.308
r_nbd_refined0.246
r_symmetry_vdw_refined0.228
r_xyhbond_nbd_refined0.2
r_symmetry_hbond_refined0.164
r_chiral_restr0.142
r_bond_refined_d0.021
r_gen_planes_refined0.008
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 Atoms6442
Nucleic Acid Atoms
Solvent Atoms371
Heterogen Atoms

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling