2VDO

Integrin AlphaIIbBeta3 Headpiece Bound to Fibrinogen Gamma chain peptide, HHLGGAKQAGDV


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.527711% PEG 3350, 0.7 M MAGNESIUM ACETATE, 0.1 M SODIUM CACODYLATE, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K
Crystal Properties
Matthews coefficientSolvent content
3.867.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 148.331α = 90
b = 148.331β = 90
c = 176.567γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM (SBC2 3K)MIRROR2004-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-IDAPS19-ID

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
12.85099.80.1116.27.2557015
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)
12.72.899.60.622.8

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 DIFFRACTIONOTHERTHROUGHOUTNONE2.5146.1371126380797.30.150.1480.19RANDOM51.55
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]
-0.03-0.02-0.030.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.588
r_dihedral_angle_4_deg13.892
r_dihedral_angle_3_deg12.148
r_dihedral_angle_1_deg5.497
r_scangle_it2.908
r_mcangle_it2.876
r_scbond_it1.939
r_mcbond_it1.852
r_angle_refined_deg1.046
r_angle_other_deg0.789
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.588
r_dihedral_angle_4_deg13.892
r_dihedral_angle_3_deg12.148
r_dihedral_angle_1_deg5.497
r_scangle_it2.908
r_mcangle_it2.876
r_scbond_it1.939
r_mcbond_it1.852
r_angle_refined_deg1.046
r_angle_other_deg0.789
r_nbd_refined0.183
r_nbd_other0.179
r_symmetry_vdw_other0.177
r_nbtor_refined0.172
r_symmetry_hbond_refined0.148
r_xyhbond_nbd_refined0.137
r_symmetry_vdw_refined0.103
r_nbtor_other0.081
r_chiral_restr0.065
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
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_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 Atoms10369
Nucleic Acid Atoms
Solvent Atoms1043
Heterogen Atoms205

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing