5N6B

Human Leukocyte Antigen Class I A02 Carrying LLWNPGMAV


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2910.2M ammonium sulphate, 0.1M HEPES pH7, 20% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.7355.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.09α = 90
b = 168.99β = 90
c = 49.15γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2016-03-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97626DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.7196.81000.0940.0940.0550.99811.97.310727122.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.711.751001.3350.5061.57849

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 REPLACEMENTTHROUGHOUT5EU51.7196.8101949524099.950.184230.182660.21448RANDOM29.761
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]
-11.31-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.557
r_dihedral_angle_4_deg17.493
r_dihedral_angle_3_deg15.117
r_long_range_B_refined6.669
r_long_range_B_other6.504
r_dihedral_angle_1_deg6.213
r_scangle_other2.976
r_scbond_it2.009
r_scbond_other1.925
r_angle_refined_deg1.897
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.557
r_dihedral_angle_4_deg17.493
r_dihedral_angle_3_deg15.117
r_long_range_B_refined6.669
r_long_range_B_other6.504
r_dihedral_angle_1_deg6.213
r_scangle_other2.976
r_scbond_it2.009
r_scbond_other1.925
r_angle_refined_deg1.897
r_mcangle_it1.716
r_mcangle_other1.716
r_mcbond_it1.106
r_mcbond_other1.106
r_angle_other_deg1.047
r_chiral_restr0.119
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms6322
Nucleic Acid Atoms
Solvent Atoms749
Heterogen Atoms131

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing