2C1Z | pdb_00002c1z

Structure and activity of a flavonoid 3-O glucosyltransferase reveals the basis for plant natural product modification


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1720% PEG 10000, 0.1M BISTRIS-PROPANE PH 7.0, 0.5% PLUCORONIC F-68
Crystal Properties
Matthews coefficientSolvent content
2.346

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.106α = 90
b = 93.531β = 90
c = 106.67γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDMARRESEARCH2005-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
11.946.78990.08133.9364952
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)
11.91.95980.332.83.8

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.946.7836494195197.30.1950.1940.190.2320.23RANDOM27.8
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]
-0.080.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.802
r_dihedral_angle_4_deg15.18
r_dihedral_angle_3_deg14.757
r_dihedral_angle_1_deg5.518
r_scangle_it3.329
r_scbond_it2.192
r_mcangle_it1.472
r_angle_refined_deg1.373
r_mcbond_it0.944
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.802
r_dihedral_angle_4_deg15.18
r_dihedral_angle_3_deg14.757
r_dihedral_angle_1_deg5.518
r_scangle_it3.329
r_scbond_it2.192
r_mcangle_it1.472
r_angle_refined_deg1.373
r_mcbond_it0.944
r_nbtor_refined0.304
r_nbd_refined0.202
r_symmetry_vdw_refined0.178
r_symmetry_hbond_refined0.174
r_xyhbond_nbd_refined0.141
r_chiral_restr0.097
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms3408
Nucleic Acid Atoms
Solvent Atoms306
Heterogen Atoms57

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing