5G5N

Structure of the snake adenovirus 1 hexon-interlacing LH3 protein, methylmercury chloride derivative


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1710 MM TRIS-HCL, 5% (V/V) GLYCEROL, 24% (W/V) PEG4000, 50 MM MOPS-NAOH PH 7.0.
Crystal Properties
Matthews coefficientSolvent content
2.6854

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 149.259α = 90
b = 149.259β = 90
c = 108.689γ = 90
Symmetry
Space GroupI 4

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 CONFIGURATION2015-04-30MSINGLE 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
12.338.71000.114.29.15292741.9
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)
12.32.371000.82.78.9

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 DIFFRACTIONSADTHROUGHOUTNONE2.32350184268999.870.173170.171540.20466RANDOM43.594
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]
0.610.61-1.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.355
r_dihedral_angle_4_deg13.1
r_dihedral_angle_3_deg11.971
r_scangle_it6.815
r_dihedral_angle_1_deg6.795
r_mcangle_it5.225
r_scbond_it4.419
r_mcbond_it3.498
r_mcbond_other3.495
r_angle_refined_deg1.521
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.355
r_dihedral_angle_4_deg13.1
r_dihedral_angle_3_deg11.971
r_scangle_it6.815
r_dihedral_angle_1_deg6.795
r_mcangle_it5.225
r_scbond_it4.419
r_mcbond_it3.498
r_mcbond_other3.495
r_angle_refined_deg1.521
r_angle_other_deg1.17
r_symmetry_hbond_refined0.487
r_symmetry_vdw_refined0.294
r_symmetry_vdw_other0.253
r_nbd_refined0.191
r_metal_ion_refined0.19
r_nbtor_refined0.174
r_nbd_other0.163
r_xyhbond_nbd_refined0.128
r_chiral_restr0.09
r_nbtor_other0.076
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.006
r_gen_planes_other0.005
r_xyhbond_nbd_other
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 Atoms7738
Nucleic Acid Atoms
Solvent Atoms217
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
CRANK2phasing