5FLD

Crystal structure of raptor adenovirus 1 fibre head, beta-hairpin deleted form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.1 M HEPES-NAOH PH 7.5, 20% (V/V) JEFFAMINE M-600
Crystal Properties
Matthews coefficientSolvent content
2.652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.4α = 90
b = 81.4β = 90
c = 81.4γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MVERTICAL FOCUSING MIRROR AND HORIZONTAL FOCUSING MIRROR ORTHOGONAL IN A KIRKPATRICK-BAEZ CONFIGURATION2014-09-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOCALBAXALOC

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
11.7451000.02374.56.62007529.4
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)
11.71.731000.73.58.6

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 DIFFRACTIONOTHERTHROUGHOUTNONE1.7451906599499.990.175650.174460.19834COPIED FROM NATIVE39.084
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.533
r_dihedral_angle_4_deg14.137
r_dihedral_angle_3_deg9.938
r_dihedral_angle_1_deg6.991
r_scangle_it6.087
r_mcangle_it4.749
r_scbond_it3.696
r_mcbond_it2.955
r_mcbond_other2.954
r_angle_refined_deg1.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.533
r_dihedral_angle_4_deg14.137
r_dihedral_angle_3_deg9.938
r_dihedral_angle_1_deg6.991
r_scangle_it6.087
r_mcangle_it4.749
r_scbond_it3.696
r_mcbond_it2.955
r_mcbond_other2.954
r_angle_refined_deg1.57
r_angle_other_deg0.857
r_symmetry_vdw_refined0.349
r_nbd_refined0.206
r_nbtor_refined0.165
r_symmetry_vdw_other0.158
r_nbd_other0.151
r_xyhbond_nbd_refined0.104
r_symmetry_hbond_refined0.089
r_chiral_restr0.086
r_nbtor_other0.073
r_xyhbond_nbd_other0.045
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms972
Nucleic Acid Atoms
Solvent Atoms124
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling