2BVQ

Structures of Three HIV-1 HLA-B5703-Peptide Complexes and Identification of Related HLAs Potentially Associated with Long-Term Non-Progression


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4348.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.81α = 90
b = 82.64β = 90
c = 110.65γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
123099.30.018323210.9

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 DIFFRACTIONOTHERTHROUGHOUT266.2330389161899.20.2080.2040.267RANDOM19.48
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]
-0.86-11.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.339
r_dihedral_angle_4_deg18.595
r_dihedral_angle_3_deg17.851
r_dihedral_angle_1_deg6.696
r_scangle_it4.804
r_scbond_it3.239
r_mcangle_it1.982
r_angle_refined_deg1.902
r_mcbond_it1.335
r_nbtor_refined0.297
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.339
r_dihedral_angle_4_deg18.595
r_dihedral_angle_3_deg17.851
r_dihedral_angle_1_deg6.696
r_scangle_it4.804
r_scbond_it3.239
r_mcangle_it1.982
r_angle_refined_deg1.902
r_mcbond_it1.335
r_nbtor_refined0.297
r_nbd_refined0.241
r_symmetry_hbond_refined0.237
r_xyhbond_nbd_refined0.215
r_symmetry_vdw_refined0.183
r_chiral_restr0.17
r_bond_refined_d0.025
r_gen_planes_refined0.009
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 Atoms3119
Nucleic Acid Atoms
Solvent Atoms297
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement