1ZVB

A structure-based mechanism of SARS virus membrane fusion


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5298PEG 4000, isopropanol, sodium citrate, pH 5.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.345.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.908α = 90
b = 34.405β = 93.91
c = 51.718γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-09-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4ANSLSX4A

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
11.751.696.90.03621.12.91123124
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)
11.71.7694.70.215.12.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1ZV81.751.6112301123053596.80.1960.1940.239RANDOM18.43
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]
1.090.5-0.42-0.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.225
r_dihedral_angle_4_deg13.975
r_scangle_it4.221
r_dihedral_angle_1_deg2.755
r_scbond_it2.731
r_mcangle_it1.562
r_angle_refined_deg1.312
r_mcbond_it0.773
r_nbtor_refined0.298
r_symmetry_hbond_refined0.208
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.225
r_dihedral_angle_4_deg13.975
r_scangle_it4.221
r_dihedral_angle_1_deg2.755
r_scbond_it2.731
r_mcangle_it1.562
r_angle_refined_deg1.312
r_mcbond_it0.773
r_nbtor_refined0.298
r_symmetry_hbond_refined0.208
r_nbd_refined0.205
r_symmetry_vdw_refined0.158
r_xyhbond_nbd_refined0.156
r_chiral_restr0.085
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_3_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms763
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing