2BX4

Crystal Structure of SARS Coronavirus Main Proteinase (P21212)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1UJ1PDB ENTRY 1UJ1

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.6pH 6.60
Crystal Properties
Matthews coefficientSolvent content
1.936

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.23α = 90
b = 44.557β = 90
c = 54.198γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2005-06-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
12.7910898.10.0719.66.96890276.24
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)
12.792.8777.80.333.76.2

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 1UJ12.79108.46591096498.80.2210.2080.302RANDOM56.12
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]
1.18-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.379
r_dihedral_angle_3_deg15.352
r_dihedral_angle_4_deg12.557
r_dihedral_angle_1_deg4.093
r_angle_refined_deg1.36
r_scangle_it0.391
r_nbtor_refined0.289
r_mcangle_it0.248
r_scbond_it0.247
r_symmetry_hbond_refined0.174
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.379
r_dihedral_angle_3_deg15.352
r_dihedral_angle_4_deg12.557
r_dihedral_angle_1_deg4.093
r_angle_refined_deg1.36
r_scangle_it0.391
r_nbtor_refined0.289
r_mcangle_it0.248
r_scbond_it0.247
r_symmetry_hbond_refined0.174
r_xyhbond_nbd_refined0.148
r_mcbond_it0.143
r_nbd_refined0.123
r_symmetry_vdw_refined0.086
r_chiral_restr0.025
r_bond_refined_d0.015
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
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 Atoms2316
Nucleic Acid Atoms
Solvent Atoms46
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing