8AUT | pdb_00008aut

WelO5* L221A bound to Zn(II), Cl, 2-oxoglutarate, and 12-epi-hapalindole C


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 8ACV 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.5293.1530% PEG-4000, 200 mM LiSO4, in 100 mM TRIS pH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.4149.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.458α = 90
b = 106.458β = 90
c = 385.22γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2021-05-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.000009SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
12.6849.1799.9116.738.93722267.52
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)
12.682.80.782

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE8ACV2.68549.1737221186299.8470.1880.1860.190.23150.24RANDOM90.612
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]
1.8830.9421.883-6.109
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.031
r_dihedral_angle_6_deg14.728
r_lrange_it9.78
r_lrange_other9.78
r_dihedral_angle_2_deg8.829
r_dihedral_angle_1_deg8.462
r_scangle_it7.83
r_scangle_other7.785
r_mcangle_it6.505
r_mcangle_other6.505
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8690
Nucleic Acid Atoms
Solvent Atoms110
Heterogen Atoms161

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing