5NHT

human 199.54-16 TCR in complex with Melan-A/MART-1 (26-35) peptide and HLA-A2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5293PEG3350 8 %, K Thiocyanate 0.1 M, Bis-Tris propane pH 6.5 0.1 M, protein concentration 3.5 mg/ml
Crystal Properties
Matthews coefficientSolvent content
2.7154.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 222.077α = 90
b = 49.284β = 97.61
c = 96.133γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 315rSi with Pt coating2015-02-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.979742ESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)CC (Half)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
13.21698.50.1420.994.793.661718962.12
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.23.2998.80.5610.861.263.7

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 REPLACEMENTTHROUGHOUT1OGA, 3QDJ3.2161493479690.170.217350.212930.29874RANDOM72.846
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]
-8.71-3.96.962.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.244
r_dihedral_angle_3_deg20.405
r_dihedral_angle_4_deg14.406
r_long_range_B_refined8.923
r_long_range_B_other8.923
r_dihedral_angle_1_deg8.084
r_mcangle_other5.812
r_mcangle_it5.811
r_scangle_other4.675
r_mcbond_it3.355
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.244
r_dihedral_angle_3_deg20.405
r_dihedral_angle_4_deg14.406
r_long_range_B_refined8.923
r_long_range_B_other8.923
r_dihedral_angle_1_deg8.084
r_mcangle_other5.812
r_mcangle_it5.811
r_scangle_other4.675
r_mcbond_it3.355
r_mcbond_other3.355
r_scbond_it2.63
r_scbond_other2.628
r_angle_refined_deg1.352
r_angle_other_deg0.937
r_chiral_restr0.077
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.002
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 Atoms6606
Nucleic Acid Atoms
Solvent Atoms1
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing