6RSY

The complex between TCR a7b2 and human Class I MHC HLA-A0201-WT1 with the bound RMFPNAPYL peptide.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72977.5% PEG 8 K , 0.75 M NaCl , 50mM HEPES , pH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.6253.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.61α = 90
b = 114.75β = 90
c = 185.39γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS PILATUS 6M-F2018-09-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.9159DiamondI04-1

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
12.95114.751000.3468.814.143245
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.95399.952.0160.5241.214

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 REPLACEMENTTHROUGHOUT2.9597.7640937224299.880.252750.250660.29115RANDOM73.426
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]
-3.557.12-3.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.349
r_dihedral_angle_4_deg18.135
r_dihedral_angle_3_deg18.019
r_long_range_B_refined10.386
r_long_range_B_other10.383
r_dihedral_angle_1_deg6.796
r_mcangle_it5.411
r_mcangle_other5.41
r_scangle_other4.746
r_mcbond_it3.203
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.349
r_dihedral_angle_4_deg18.135
r_dihedral_angle_3_deg18.019
r_long_range_B_refined10.386
r_long_range_B_other10.383
r_dihedral_angle_1_deg6.796
r_mcangle_it5.411
r_mcangle_other5.41
r_scangle_other4.746
r_mcbond_it3.203
r_mcbond_other3.202
r_scbond_it2.749
r_scbond_other2.749
r_angle_other_deg1.344
r_angle_refined_deg1.254
r_chiral_restr0.058
r_bond_refined_d0.006
r_gen_planes_refined0.004
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 Atoms13040
Nucleic Acid Atoms
Solvent Atoms156
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
AMoREphasing