2QWA

THE X-RAY STRUCTURE OF A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherTERN N9 NEURAMINIDASE

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.91.9M PHOSPHATE (PH 5.9)
Crystal Properties
Matthews coefficientSolvent content
2.8454

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.4α = 90
b = 181.4β = 90
c = 181.4γ = 90
Symmetry
Space GroupI 4 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray107IMAGE PLATERIGAKU RAXIS IIYALE MIRRORS1995-07-03M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEMACSCIENCE M18X

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.7100870.0760.0743.05513581
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7646

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTERN N9 NEURAMINIDASE1.76147115870.1710.171
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]
RMS Deviations
KeyRefinement Restraint Deviation
x_scangle_it3.5
x_mcangle_it3
x_scbond_it3
x_mcbond_it2.5
x_angle_deg1.82
x_bond_d0.013
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_scangle_it3.5
x_mcangle_it3
x_scbond_it3
x_mcbond_it2.5
x_angle_deg1.82
x_bond_d0.013
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3065
Nucleic Acid Atoms
Solvent Atoms399
Heterogen Atoms127

Software

Software
Software NamePurpose
R-AXISIIdata collection
PROTEINdata reduction
X-PLORmodel building
X-PLORrefinement
R-AXISdata reduction
PROTEINdata scaling
X-PLORphasing