2VLK

The Structural Dynamics and Energetics of an Immunodominant T-cell Receptor are Programmed by its Vbeta Domain


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.7554.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 210.8α = 90
b = 47.892β = 112.34
c = 112.819γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.53099.80.1210.311.4403951.9
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)
12.52.5999.90.792.3

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 REPLACEMENTTHROUGHOUT2.5104.2634753182799.70.2210.2180.288RANDOM36.05
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]
-0.39-1.850.1-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.994
r_dihedral_angle_3_deg19.271
r_dihedral_angle_4_deg18.706
r_dihedral_angle_1_deg7.492
r_scangle_it3.462
r_scbond_it2.179
r_angle_refined_deg1.561
r_mcangle_it1.444
r_mcbond_it0.849
r_symmetry_hbond_refined0.652
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.994
r_dihedral_angle_3_deg19.271
r_dihedral_angle_4_deg18.706
r_dihedral_angle_1_deg7.492
r_scangle_it3.462
r_scbond_it2.179
r_angle_refined_deg1.561
r_mcangle_it1.444
r_mcbond_it0.849
r_symmetry_hbond_refined0.652
r_nbtor_refined0.307
r_symmetry_vdw_refined0.293
r_nbd_refined0.24
r_xyhbond_nbd_refined0.226
r_chiral_restr0.112
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms6618
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement