6DFS

mouse TCR I.29 in complex with IAg7-p8E9E6ss


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29812% PEG 20000, 100mM bicine pH9.0, 20% ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
4.9575.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 269.518α = 90
b = 269.518β = 90
c = 45.639γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2014-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-E0.9790APS24-ID-E

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
13.15099.724.46.332259
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.13.3

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 DIFFRACTIONTHROUGHOUT3.150.0132259171396.060.241970.239640.28515RANDOM68.541
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]
0.470.230.47-1.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.335
r_dihedral_angle_3_deg22.918
r_dihedral_angle_4_deg19.817
r_long_range_B_refined13.612
r_long_range_B_other13.612
r_dihedral_angle_1_deg11.419
r_mcangle_it10.024
r_mcangle_other10.022
r_scangle_other9.016
r_mcbond_it6.172
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.335
r_dihedral_angle_3_deg22.918
r_dihedral_angle_4_deg19.817
r_long_range_B_refined13.612
r_long_range_B_other13.612
r_dihedral_angle_1_deg11.419
r_mcangle_it10.024
r_mcangle_other10.022
r_scangle_other9.016
r_mcbond_it6.172
r_mcbond_other6.165
r_scbond_it5.366
r_scbond_other5.366
r_angle_refined_deg2.096
r_angle_other_deg1.191
r_chiral_restr0.113
r_bond_refined_d0.017
r_gen_planes_refined0.009
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 Atoms6221
Nucleic Acid Atoms
Solvent Atoms19
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing