1OE4

Xenopus SMUG1, an anti-mutator uracil-DNA Glycosylase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.945

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.681α = 90
b = 85.936β = 118.36
c = 79.126γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2001-10-15MSINGLE 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
125099.90.0874.73.748465
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)
122.111000.281.33.7

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 DIFFRACTIONMIRASTHROUGHOUT267.424603324511000.1790.1770.216RANDOM21.24
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]
-0.01-0.020.01-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.982
r_scangle_it3.251
r_scbond_it1.94
r_mcangle_it1.371
r_angle_refined_deg1.303
r_angle_other_deg1.144
r_mcbond_it0.701
r_symmetry_vdw_other0.265
r_nbd_other0.23
r_nbd_refined0.195
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.982
r_scangle_it3.251
r_scbond_it1.94
r_mcangle_it1.371
r_angle_refined_deg1.303
r_angle_other_deg1.144
r_mcbond_it0.701
r_symmetry_vdw_other0.265
r_nbd_other0.23
r_nbd_refined0.195
r_xyhbond_nbd_refined0.164
r_symmetry_hbond_refined0.146
r_symmetry_vdw_refined0.118
r_nbtor_other0.082
r_chiral_restr0.07
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms3878
Nucleic Acid Atoms478
Solvent Atoms673
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SOLVE/RESOLVEphasing