6DFQ

mouse diabetogenic TCR I.29


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29820% MPD, 100mM sodium cacodylate at pH6.0, 50mM calcium acetate
Crystal Properties
Matthews coefficientSolvent content
3.2161.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.107α = 90
b = 117.629β = 90
c = 234.774γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2014-02-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.979500APS24-ID-C

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
12.65098.1312.43.776175
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.8

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 DIFFRACTIONTHROUGHOUT2.647.676175407998.130.221530.219850.25253RANDOM70.734
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]
0.090.11-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.299
r_dihedral_angle_3_deg18.078
r_dihedral_angle_4_deg16.94
r_long_range_B_refined14.503
r_long_range_B_other14.503
r_scangle_other10.342
r_mcangle_it9.521
r_mcangle_other9.521
r_dihedral_angle_1_deg8.994
r_scbond_it6.748
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.299
r_dihedral_angle_3_deg18.078
r_dihedral_angle_4_deg16.94
r_long_range_B_refined14.503
r_long_range_B_other14.503
r_scangle_other10.342
r_mcangle_it9.521
r_mcangle_other9.521
r_dihedral_angle_1_deg8.994
r_scbond_it6.748
r_scbond_other6.747
r_mcbond_it6.193
r_mcbond_other6.192
r_angle_refined_deg1.459
r_angle_other_deg0.531
r_chiral_restr0.069
r_bond_refined_d0.009
r_gen_planes_refined0.007
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 Atoms13467
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms9

Software

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