X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2OEG 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.529322% PEG3350, 0.1M Ammonium sulfate, 0.1M Bis Tris, 18% glycerol, 2 mM UDP-glucose, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9758.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 167.697α = 90
b = 77.485β = 117.88
c = 112.209γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2009-03-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ SUPERBRIGHT1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.925098.70.1210.09610.4523.1973629609627
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.921.9990.60.7070.6451.3338757

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2oeg1.92259733296067479198.70.2430.2430.2410.294RANDOM28.157
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]
-0.770.450.280.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_3_deg16.275
r_dihedral_angle_4_deg14.535
r_dihedral_angle_1_deg6.343
r_scangle_it2.401
r_scbond_it1.693
r_angle_refined_deg1.519
r_mcangle_it0.972
r_mcbond_it0.633
r_nbtor_refined0.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_3_deg16.275
r_dihedral_angle_4_deg14.535
r_dihedral_angle_1_deg6.343
r_scangle_it2.401
r_scbond_it1.693
r_angle_refined_deg1.519
r_mcangle_it0.972
r_mcbond_it0.633
r_nbtor_refined0.303
r_symmetry_vdw_refined0.224
r_nbd_refined0.203
r_xyhbond_nbd_refined0.183
r_symmetry_hbond_refined0.18
r_chiral_restr0.111
r_bond_refined_d0.016
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7235
Nucleic Acid Atoms
Solvent Atoms733
Heterogen Atoms158

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
BALBESphasing