6D1O

FT_5 dioxygenase apoenzyme


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP294Crystal grew from Hampton Research SaltRx screen, condition C3: 2.0M sodium formate, 0.1M sodium acetate-pH 4.6.
Crystal Properties
Matthews coefficientSolvent content
2.3848.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.462α = 90
b = 200.326β = 110.95
c = 98.308γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2016-10-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.000APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.746.297.60.05914.42.567790
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.72.7589.60.3012.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.746.1964352343897.480.214930.213490.24114RANDOM72.032
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]
-1.930.11.440.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.07
r_dihedral_angle_3_deg20.739
r_dihedral_angle_4_deg19.298
r_dihedral_angle_1_deg7.766
r_long_range_B_refined6.097
r_long_range_B_other6.096
r_mcangle_it3.22
r_mcangle_other3.22
r_scangle_other2.621
r_angle_refined_deg2.267
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.07
r_dihedral_angle_3_deg20.739
r_dihedral_angle_4_deg19.298
r_dihedral_angle_1_deg7.766
r_long_range_B_refined6.097
r_long_range_B_other6.096
r_mcangle_it3.22
r_mcangle_other3.22
r_scangle_other2.621
r_angle_refined_deg2.267
r_mcbond_it1.874
r_mcbond_other1.874
r_scbond_it1.538
r_scbond_other1.538
r_angle_other_deg1.241
r_chiral_restr0.137
r_bond_refined_d0.019
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms17037
Nucleic Acid Atoms
Solvent Atoms173
Heterogen Atoms

Software

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