2VQZ

Structure of the cap-binding domain of influenza virus polymerase subunit PB2 with bound m7GTP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.61 MICROLITRE OF PROTEIN SOLUTION AT 11 MG PER ML IN 50 MM TRIS-HCL (PH 8.0), 200 MM NACL, 2 MM DTT, 5 MM M7GTP WITH AN EQUAL VOLUME OF A SOLUTION CONTAINING 0.1 M CITRIC ACID PH 4.6, 1.6-1.8 M SODIUM FORMATE.
Crystal Properties
Matthews coefficientSolvent content
2.5151

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.2α = 90
b = 94.44β = 90
c = 220.4γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.33098.40.088.593.4840785
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)
12.32.3897.30.481.793.38

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 DIFFRACTIONSADTHROUGHOUTNONE2.329.5340781216599.70.1890.1860.235RANDOM32.47
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]
0.440.68-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.379
r_dihedral_angle_4_deg18.647
r_dihedral_angle_3_deg16.121
r_dihedral_angle_1_deg6.267
r_scangle_it3.232
r_scbond_it2.095
r_angle_refined_deg1.519
r_mcangle_it1.124
r_mcbond_it0.728
r_symmetry_vdw_refined0.333
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.379
r_dihedral_angle_4_deg18.647
r_dihedral_angle_3_deg16.121
r_dihedral_angle_1_deg6.267
r_scangle_it3.232
r_scbond_it2.095
r_angle_refined_deg1.519
r_mcangle_it1.124
r_mcbond_it0.728
r_symmetry_vdw_refined0.333
r_nbtor_refined0.292
r_symmetry_hbond_refined0.205
r_nbd_refined0.2
r_xyhbond_nbd_refined0.173
r_chiral_restr0.093
r_bond_refined_d0.013
r_gen_planes_refined0.005
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 Atoms6413
Nucleic Acid Atoms
Solvent Atoms272
Heterogen Atoms165

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
autoSHARPphasing