2IUM

Structure of the C-terminal head domain of the avian adenovirus CELO long fibre (C2 crystal form)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.510-12% PEG 10000; 0.1 M HEPES-HAOH PH 4.7-6.1; 0-10% GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
2.6553.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 216.836α = 90
b = 58.649β = 101.5
c = 57.591γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH MAR165FLAT AND TOROIDAL MIRROR2006-02-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM16ESRFBM16

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
11.62593.80.0520.93.188294
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)
11.61.66730.382.32.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIRASTHROUGHOUT1.616858362034940.180.180.213SHELLS25.91
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]
-1.38-0.293.15-1.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.213
r_dihedral_angle_4_deg15.91
r_dihedral_angle_3_deg13.081
r_dihedral_angle_1_deg6.528
r_scangle_it3.348
r_scbond_it2.468
r_mcangle_it2.081
r_angle_refined_deg1.618
r_mcbond_it1.464
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.213
r_dihedral_angle_4_deg15.91
r_dihedral_angle_3_deg13.081
r_dihedral_angle_1_deg6.528
r_scangle_it3.348
r_scbond_it2.468
r_mcangle_it2.081
r_angle_refined_deg1.618
r_mcbond_it1.464
r_nbtor_refined0.308
r_nbd_refined0.199
r_xyhbond_nbd_refined0.137
r_symmetry_vdw_refined0.137
r_symmetry_hbond_refined0.129
r_chiral_restr0.106
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms4797
Nucleic Acid Atoms
Solvent Atoms857
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXDEphasing