5D5N

Crystal Structure of the Human Cytomegalovirus pUL50-pUL53 Complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8293Protein concentration: 10-13 mg/ml Protein buffer: 50 mM Tris/HCl pH 8.0, 150 mM NaCl, 2 mM TCEP Reservoir solution: 0.2 mM CaCl2, 20 % (w/v) PEG 3350 Ratio: 1:1 protein:reservoir solution
Crystal Properties
Matthews coefficientSolvent content
3.0960.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.153α = 90
b = 118.153β = 90
c = 73.623γ = 120
Symmetry
Space GroupP 6

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2015-05-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.9184BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.445099.90.08813.56.82031968.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.442.599.91.2981.36.6

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 DIFFRACTIONSADTHROUGHOUT2.4446.0820319162099.940.225660.220920.28717RANDOM77.975
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]
1.290.651.29-4.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.834
r_dihedral_angle_3_deg17.311
r_dihedral_angle_4_deg10.777
r_dihedral_angle_1_deg6.674
r_long_range_B_refined3.75
r_long_range_B_other3.75
r_scangle_other1.899
r_mcangle_it1.804
r_mcangle_other1.804
r_angle_refined_deg1.413
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.834
r_dihedral_angle_3_deg17.311
r_dihedral_angle_4_deg10.777
r_dihedral_angle_1_deg6.674
r_long_range_B_refined3.75
r_long_range_B_other3.75
r_scangle_other1.899
r_mcangle_it1.804
r_mcangle_other1.804
r_angle_refined_deg1.413
r_scbond_it1.119
r_scbond_other1.118
r_mcbond_it1.078
r_mcbond_other1.078
r_angle_other_deg0.923
r_chiral_restr0.081
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3076
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
SHELXphasing
PHENIXmodel building
Cootmodel building