2J2J

Canine adenovirus fibre head at 1.5 A resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QHVPDB ENTRY 1QHV

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.15 M KBR, 30% PEG MONOMETHYL-ETHER 2000
Crystal Properties
Matthews coefficientSolvent content
2.244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.834α = 90
b = 88.547β = 96.4
c = 106.913γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.528.495.10.115.34.11565328.1
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)
11.51.5489.40.157.83.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1QHV1.5106153376315694.80.1650.1650.206RANDOM6.01
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]
0.450.040.11-0.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.719
r_dihedral_angle_3_deg11.034
r_dihedral_angle_4_deg9.827
r_dihedral_angle_1_deg7.021
r_scangle_it3.122
r_scbond_it2.315
r_mcangle_it1.538
r_angle_refined_deg1.423
r_mcbond_it1.283
r_angle_other_deg0.902
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.719
r_dihedral_angle_3_deg11.034
r_dihedral_angle_4_deg9.827
r_dihedral_angle_1_deg7.021
r_scangle_it3.122
r_scbond_it2.315
r_mcangle_it1.538
r_angle_refined_deg1.423
r_mcbond_it1.283
r_angle_other_deg0.902
r_mcbond_other0.396
r_symmetry_vdw_other0.318
r_nbd_refined0.219
r_nbd_other0.204
r_symmetry_hbond_refined0.192
r_nbtor_refined0.174
r_xyhbond_nbd_refined0.164
r_symmetry_vdw_refined0.161
r_chiral_restr0.087
r_nbtor_other0.083
r_bond_refined_d0.012
r_gen_planes_refined0.005
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_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 Atoms8436
Nucleic Acid Atoms
Solvent Atoms1539
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing