5TIL

Murine class I major histocompatibility complex H-2 Db in complex with LCMV-derived GP33 altered peptide V3P and T-cell receptor P14


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8293PEG 6000, Tris HCL
Crystal Properties
Matthews coefficientSolvent content
2.9858.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.224α = 90
b = 66.698β = 90
c = 523.485γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2011-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9795ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.8352.4997.80.1256.135149779.7
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)
12.832.9890.80.562.8

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 DIFFRACTIONTHROUGHOUT2.8352.4948845261597.450.222240.219380.27526RANDOM74.942
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]
0.62-0.80.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.462
r_dihedral_angle_4_deg18.797
r_dihedral_angle_3_deg18.178
r_long_range_B_refined10.596
r_long_range_B_other10.596
r_mcangle_other7.232
r_mcangle_it7.231
r_dihedral_angle_1_deg7.137
r_scangle_other7.104
r_mcbond_it4.529
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.462
r_dihedral_angle_4_deg18.797
r_dihedral_angle_3_deg18.178
r_long_range_B_refined10.596
r_long_range_B_other10.596
r_mcangle_other7.232
r_mcangle_it7.231
r_dihedral_angle_1_deg7.137
r_scangle_other7.104
r_mcbond_it4.529
r_mcbond_other4.521
r_scbond_it4.369
r_scbond_other4.368
r_angle_refined_deg1.426
r_angle_other_deg0.932
r_chiral_restr0.081
r_bond_refined_d0.01
r_gen_planes_refined0.006
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 Atoms11811
Nucleic Acid Atoms
Solvent Atoms40
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing