2VY7

The 627-domain from influenza A virus polymerase PB2 subunit


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 = 48.39α = 90
b = 45.02β = 105.45
c = 60γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-09-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
11.535897.60.0420.23.6736025
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)
11.531.5877.30.175.32.28

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 DIFFRACTIONSADTHROUGHOUTNONE1.5357.831768596098.60.1460.1440.185RANDOM7.51
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]
0.010.27-0.150.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.852
r_dihedral_angle_4_deg16.658
r_dihedral_angle_3_deg11.92
r_dihedral_angle_1_deg5.778
r_scangle_it3.894
r_scbond_it2.565
r_mcangle_it1.72
r_angle_refined_deg1.573
r_mcbond_it1.354
r_angle_other_deg0.968
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.852
r_dihedral_angle_4_deg16.658
r_dihedral_angle_3_deg11.92
r_dihedral_angle_1_deg5.778
r_scangle_it3.894
r_scbond_it2.565
r_mcangle_it1.72
r_angle_refined_deg1.573
r_mcbond_it1.354
r_angle_other_deg0.968
r_symmetry_hbond_refined0.334
r_symmetry_vdw_other0.292
r_nbd_refined0.257
r_xyhbond_nbd_refined0.195
r_nbd_other0.193
r_nbtor_refined0.186
r_symmetry_vdw_refined0.174
r_nbtor_other0.087
r_chiral_restr0.086
r_bond_refined_d0.015
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 Atoms1219
Nucleic Acid Atoms
Solvent Atoms174
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
autoSHARPphasing