2BSY

Epstein Barr Virus dUTPase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5100 MM TRIS/HCL PH 8.5, 20% PEG 3350, 200 MM LISO4
Crystal Properties
Matthews coefficientSolvent content
1.8650

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.655α = 90
b = 55.787β = 90
c = 81.053γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2004-04-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.54098.10.069.64.5389852
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)
11.51.5495.40.272.94.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT1.546.4738985208898.10.150.1480.187RANDOM14.77
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]
0.13-0.40.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.575
r_dihedral_angle_4_deg20.214
r_dihedral_angle_3_deg16.391
r_dihedral_angle_1_deg5.982
r_scangle_it3.667
r_angle_other_deg3.318
r_scbond_it2.75
r_mcangle_it2.295
r_mcbond_it1.884
r_angle_refined_deg1.848
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.575
r_dihedral_angle_4_deg20.214
r_dihedral_angle_3_deg16.391
r_dihedral_angle_1_deg5.982
r_scangle_it3.667
r_angle_other_deg3.318
r_scbond_it2.75
r_mcangle_it2.295
r_mcbond_it1.884
r_angle_refined_deg1.848
r_mcbond_other0.645
r_symmetry_vdw_other0.218
r_nbd_other0.206
r_nbd_refined0.203
r_chiral_restr0.194
r_symmetry_hbond_refined0.192
r_symmetry_vdw_refined0.189
r_xyhbond_nbd_refined0.182
r_nbtor_refined0.179
r_nbtor_other0.095
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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_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 Atoms1974
Nucleic Acid Atoms
Solvent Atoms305
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing