1WBZ

CRYSTAL STRUCTURES OF MURINE MHC CLASS I H-2 Db AND Kb MOLECULES IN COMPLEX WITH CTL EPITOPES FROM INFLUENZA A VIRUS: IMPLICATIONS FOR TCR REPERTOIRE SELECTION AND IMMUNODOMINANCE


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8656.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.166α = 90
b = 91.256β = 111.37
c = 67.183γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-IDAPS19-ID

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
125095.10.0623.94.660662
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)
122.06600.332.52.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1KPU220606623221950.210.2080.254RANDOM27.96
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]
-0.04-0.07-0.110.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.862
r_dihedral_angle_4_deg23.151
r_dihedral_angle_3_deg17.758
r_dihedral_angle_1_deg6.672
r_scangle_it2.986
r_scbond_it1.996
r_angle_refined_deg1.563
r_mcangle_it1.436
r_mcbond_it1.255
r_angle_other_deg0.939
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.862
r_dihedral_angle_4_deg23.151
r_dihedral_angle_3_deg17.758
r_dihedral_angle_1_deg6.672
r_scangle_it2.986
r_scbond_it1.996
r_angle_refined_deg1.563
r_mcangle_it1.436
r_mcbond_it1.255
r_angle_other_deg0.939
r_nbd_refined0.218
r_symmetry_vdw_other0.21
r_nbd_other0.208
r_xyhbond_nbd_refined0.2
r_nbtor_refined0.182
r_symmetry_hbond_refined0.175
r_chiral_restr0.105
r_symmetry_vdw_refined0.101
r_nbtor_other0.096
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6258
Nucleic Acid Atoms
Solvent Atoms689
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing