5GL5

Sterol 3-beta-glucosyltransferase (ugt51) from Saccharomyces cerevisiae (strain ATCC 204508 / S288c): UDPG complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP287.15PEG 3350, magnesium chloride, Tris pH8.5
Crystal Properties
Matthews coefficientSolvent content
1.9436.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.66α = 90
b = 80.562β = 90
c = 154.587γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2016-06-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.9202SSRFBL17U

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
11.90377.3899.90.1640.10218.0414.565564
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.9031.970.849

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 REPLACEMENTTHROUGHOUT1rrv1.977.2958702309589.50.187120.185350.21936RANDOM18.331
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]
0.72-0.3-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.622
r_dihedral_angle_4_deg16.614
r_dihedral_angle_3_deg14.198
r_long_range_B_other9.336
r_long_range_B_refined9.33
r_scangle_other8.028
r_dihedral_angle_1_deg6.416
r_scbond_it5.742
r_scbond_other5.742
r_mcangle_it4.928
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.622
r_dihedral_angle_4_deg16.614
r_dihedral_angle_3_deg14.198
r_long_range_B_other9.336
r_long_range_B_refined9.33
r_scangle_other8.028
r_dihedral_angle_1_deg6.416
r_scbond_it5.742
r_scbond_other5.742
r_mcangle_it4.928
r_mcangle_other4.928
r_mcbond_it3.646
r_mcbond_other3.646
r_angle_refined_deg1.679
r_angle_other_deg1.006
r_chiral_restr0.1
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 Atoms6834
Nucleic Acid Atoms
Solvent Atoms286
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
BALBESphasing