2BEZ

Structure of a proteolitically resistant core from the severe acute respiratory syndrome coronavirus S2 fusion protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.1M TRIS-HCL, PH 7.0, 1.8M AMMONIUM SULPHATE, 0.1M NACL
Crystal Properties
Matthews coefficientSolvent content
2.4340

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.345α = 90
b = 37.345β = 90
c = 469.823γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2004-02-07MSINGLE 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
11.63099.50.0810.616726-2
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)
11.61.6697.90.57.8

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 DIFFRACTIONSIRASTHROUGHOUT1.6201671386899.50.2080.2060.244RANDOM33.65
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]
1.030.511.03-1.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.232
r_scangle_it5.154
r_scbond_it3.243
r_mcangle_it2.114
r_angle_refined_deg1.589
r_mcbond_it1.195
r_angle_other_deg0.915
r_nbd_refined0.502
r_symmetry_hbond_refined0.416
r_symmetry_vdw_other0.264
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.232
r_scangle_it5.154
r_scbond_it3.243
r_mcangle_it2.114
r_angle_refined_deg1.589
r_mcbond_it1.195
r_angle_other_deg0.915
r_nbd_refined0.502
r_symmetry_hbond_refined0.416
r_symmetry_vdw_other0.264
r_symmetry_vdw_refined0.263
r_nbd_other0.244
r_xyhbond_nbd_refined0.229
r_chiral_restr0.106
r_nbtor_other0.091
r_bond_refined_d0.018
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_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 Atoms849
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms6

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing
ARP/wARPphasing
REFMACrefinement