2VY8

The 627-domain from influenza A virus polymerase PB2 subunit with Glu- 627


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
11 MICROLITRE OF 2.4 MG/ML PROTEIN SOLUTION IN 10 MM TRIS-HCL PH 7.0 AND 200 MM NACL WITH 1 MICROLITRE OF 100 MM CITRIC ACID PH 4.0-7.0 AND 1.4-1.6 M AMMONIUM SULFATE SOLUTION
Crystal Properties
Matthews coefficientSolvent content
1.833

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.5α = 90
b = 45.7β = 106.24
c = 60.84γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-11-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
11.153092.90.15.072.8442201
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)
11.151.285.90.332.51.39

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 REPLACEMENTTHROUGHOUT627-DOMAIN WITH K627 FROM PDB ENTRY 2VY71.229.2135705187493.90.1910.1890.214RANDOM9.91
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]
-0.230.390.190.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.346
r_dihedral_angle_4_deg17.203
r_dihedral_angle_3_deg11.929
r_dihedral_angle_1_deg5.759
r_scangle_it4.49
r_scbond_it3.251
r_mcangle_it2.298
r_mcbond_it1.708
r_angle_refined_deg1.537
r_angle_other_deg1.022
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.346
r_dihedral_angle_4_deg17.203
r_dihedral_angle_3_deg11.929
r_dihedral_angle_1_deg5.759
r_scangle_it4.49
r_scbond_it3.251
r_mcangle_it2.298
r_mcbond_it1.708
r_angle_refined_deg1.537
r_angle_other_deg1.022
r_symmetry_vdw_refined0.322
r_symmetry_vdw_other0.318
r_nbd_refined0.235
r_symmetry_hbond_refined0.215
r_nbd_other0.179
r_nbtor_refined0.175
r_xyhbond_nbd_refined0.149
r_chiral_restr0.085
r_nbtor_other0.082
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms1183
Nucleic Acid Atoms
Solvent Atoms96
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing