2J98

Human coronavirus 229E non structural protein 9 cys69ala mutant (Nsp9)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.50.1M NA ACETATE PH 4.6 30% PEG MME 2000
Crystal Properties
Matthews coefficientSolvent content
1.8533.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 26.396α = 90
b = 61.377β = 90
c = 107.309γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2006-03-18MSINGLE 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
11.7430940.0826.9817889236.7
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)
11.741.844.60.53.074.1

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 1QZ81.853.6815696112599.40.2180.2140.278RANDOM34.8
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]
-0.99-0.521.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.397
r_dihedral_angle_4_deg24.52
r_dihedral_angle_3_deg18.044
r_dihedral_angle_1_deg6.958
r_scangle_it4.153
r_scbond_it2.921
r_mcangle_it1.735
r_angle_refined_deg1.639
r_mcbond_it1.07
r_symmetry_hbond_refined0.382
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.397
r_dihedral_angle_4_deg24.52
r_dihedral_angle_3_deg18.044
r_dihedral_angle_1_deg6.958
r_scangle_it4.153
r_scbond_it2.921
r_mcangle_it1.735
r_angle_refined_deg1.639
r_mcbond_it1.07
r_symmetry_hbond_refined0.382
r_nbtor_refined0.319
r_symmetry_vdw_refined0.279
r_nbd_refined0.23
r_xyhbond_nbd_refined0.165
r_chiral_restr0.121
r_bond_refined_d0.016
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 Atoms1605
Nucleic Acid Atoms
Solvent Atoms74
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
HKLdata reduction
SCALEPACKdata scaling
PHASERphasing