X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.62985 uL 24% potassium/sodium phosphate, 15% ethylene glycol, 0.1 M Bis-Tris, pH 6.6 + 5 uL 20mg/mL thaumatin in distilled water
Crystal Properties
Matthews coefficientSolvent content
2.950.563

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.96α = 90
b = 58.96β = 90
c = 151.243γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS EIGER X 16M2020-01-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL14-11.7462SSRLBL14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
11.838.34699.50.0460.0190.99920.67.32562930.9
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)
11.81.8493.80.4810.0440.7422.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONSADFREE R-VALUE1.838.34625489126699.4270.1420.14060.160729.795
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]
0.510.51-1.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg17.977
r_dihedral_angle_6_deg16.784
r_dihedral_angle_3_deg13.812
r_lrange_it10.016
r_lrange_other9.927
r_scangle_other7.619
r_scangle_it7.613
r_dihedral_angle_1_deg7.21
r_scbond_it5.377
r_scbond_other5.372
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg17.977
r_dihedral_angle_6_deg16.784
r_dihedral_angle_3_deg13.812
r_lrange_it10.016
r_lrange_other9.927
r_scangle_other7.619
r_scangle_it7.613
r_dihedral_angle_1_deg7.21
r_scbond_it5.377
r_scbond_other5.372
r_mcangle_other4.216
r_mcangle_it4.204
r_mcbond_other3.162
r_mcbond_it3.159
r_angle_refined_deg1.423
r_angle_other_deg0.519
r_xyhbond_nbd_refined0.306
r_nbd_refined0.245
r_symmetry_xyhbond_nbd_refined0.235
r_symmetry_nbd_other0.211
r_nbtor_refined0.187
r_nbd_other0.149
r_symmetry_nbd_refined0.119
r_symmetry_nbtor_other0.085
r_chiral_restr0.077
r_symmetry_xyhbond_nbd_other0.077
r_bond_refined_d0.008
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1552
Nucleic Acid Atoms
Solvent Atoms122
Heterogen Atoms11

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing