2J97

Human coronavirus 229E non structural protein 9 (Nsp9)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.51.9M AMMONIUM SULFATE 0.1M NA ACETATE PH 4.0 5% MPD
Crystal Properties
Matthews coefficientSolvent content
2.1442

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.629α = 90
b = 85.629β = 90
c = 48.689γ = 120
Symmetry
Space GroupP 6 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2005-09-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X13EMBL/DESY, HAMBURGX13

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
11.594098.70.1111.411.314777225.4
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)
11.591.6273.40.822.69.1

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 1QZ81.7574.12105575271000.1920.1910.225RANDOM19.49
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]
-1-0.5-11.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.935
r_dihedral_angle_3_deg13.846
r_dihedral_angle_4_deg6.471
r_dihedral_angle_1_deg5.563
r_scangle_it4.161
r_scbond_it2.643
r_mcangle_it1.723
r_angle_refined_deg1.417
r_mcbond_it1.039
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.935
r_dihedral_angle_3_deg13.846
r_dihedral_angle_4_deg6.471
r_dihedral_angle_1_deg5.563
r_scangle_it4.161
r_scbond_it2.643
r_mcangle_it1.723
r_angle_refined_deg1.417
r_mcbond_it1.039
r_nbtor_refined0.315
r_symmetry_vdw_refined0.307
r_nbd_refined0.197
r_symmetry_hbond_refined0.147
r_xyhbond_nbd_refined0.115
r_chiral_restr0.1
r_bond_refined_d0.013
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 Atoms767
Nucleic Acid Atoms
Solvent Atoms65
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
HKLSUITEdata reduction
SCALEPACKdata scaling
PHASERphasing