2F74

Murine MHC class I H-2Db in complex with human b2-microglobulin and LCMV-derived immunodminant peptide gp33


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION829020% PEG 6K, pH 8, VAPOR DIFFUSION, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.4649.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.142α = 90
b = 65.197β = 102.43
c = 101.941γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2000-09-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7111.0292MAX III711

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
12.72591.80.04920.23.7224812248174
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)
12.72.7551.40.3152.43610

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1S7U2.73021257116592.50.226720.226720.222810.29768RANDOM15.548
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]
-1.86-0.645.39-3.81
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.675
r_scangle_it3.042
r_angle_refined_deg2.042
r_scbond_it1.918
r_angle_other_deg1.471
r_mcangle_it1.281
r_mcbond_it0.704
r_symmetry_vdw_other0.287
r_nbd_other0.271
r_nbd_refined0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.675
r_scangle_it3.042
r_angle_refined_deg2.042
r_scbond_it1.918
r_angle_other_deg1.471
r_mcangle_it1.281
r_mcbond_it0.704
r_symmetry_vdw_other0.287
r_nbd_other0.271
r_nbd_refined0.234
r_symmetry_vdw_refined0.233
r_symmetry_hbond_refined0.208
r_xyhbond_nbd_refined0.206
r_chiral_restr0.113
r_nbtor_other0.098
r_bond_refined_d0.024
r_gen_planes_refined0.009
r_gen_planes_other0.008
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6338
Nucleic Acid Atoms
Solvent Atoms81
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing