5WCE

Caulobacter crescentus pol III beta


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.6298PEG
Crystal Properties
Matthews coefficientSolvent content
2.6753.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.855α = 90
b = 59.572β = 92.89
c = 86.49γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100AREA DETECTORMARRESEARCH2016-01-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.986.38930.0370.03519.91.962720
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9784.40.3420.3240.8172.11.8

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 REPLACEMENTTHROUGHOUT4TR81.986.3859627308292.910.188840.18680.22624RANDOM28.66
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]
-0.290.35-0.620.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.503
r_dihedral_angle_3_deg13.579
r_dihedral_angle_4_deg13.377
r_dihedral_angle_1_deg6.73
r_long_range_B_refined5.841
r_long_range_B_other5.65
r_scangle_other2.693
r_mcangle_it2.244
r_mcangle_other2.244
r_angle_refined_deg1.763
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.503
r_dihedral_angle_3_deg13.579
r_dihedral_angle_4_deg13.377
r_dihedral_angle_1_deg6.73
r_long_range_B_refined5.841
r_long_range_B_other5.65
r_scangle_other2.693
r_mcangle_it2.244
r_mcangle_other2.244
r_angle_refined_deg1.763
r_scbond_it1.687
r_scbond_other1.686
r_mcbond_it1.362
r_mcbond_other1.362
r_angle_other_deg1.001
r_chiral_restr0.102
r_bond_refined_d0.015
r_gen_planes_refined0.008
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 Atoms5573
Nucleic Acid Atoms
Solvent Atoms536
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHENIXphasing