5W6A

HLA-C*06:02 presenting ARTELYRSL


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72980.1 M Bis-Tris propane pH 7.0, 0.1 M Na fluoride and 20 % PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.3848.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.191α = 90
b = 136.95β = 107.06
c = 70.961γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152016-10-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)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
11.7468.4799.60.0318.88.786176
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.741.7792.80.322.78.1

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 REPLACEMENTFREE R-VALUE4NT61.7468.4781743439199.550.162590.16050.20074RANDOM25.852
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]
0.97-0.15-0.65-0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.668
r_dihedral_angle_4_deg18.64
r_dihedral_angle_3_deg13.552
r_dihedral_angle_1_deg6.533
r_long_range_B_refined5.678
r_long_range_B_other5.591
r_scangle_other2.892
r_angle_refined_deg2.313
r_scbond_it1.876
r_scbond_other1.876
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.668
r_dihedral_angle_4_deg18.64
r_dihedral_angle_3_deg13.552
r_dihedral_angle_1_deg6.533
r_long_range_B_refined5.678
r_long_range_B_other5.591
r_scangle_other2.892
r_angle_refined_deg2.313
r_scbond_it1.876
r_scbond_other1.876
r_mcangle_it1.674
r_mcangle_other1.674
r_angle_other_deg1.163
r_mcbond_it1.136
r_mcbond_other1.136
r_chiral_restr0.151
r_bond_refined_d0.027
r_gen_planes_refined0.016
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 Atoms6248
Nucleic Acid Atoms
Solvent Atoms787
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing