1OII

Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate dependent Dioxygenase in complex with iron and alphaketoglutarate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.650 MM NA SULFATE, 50 MM NA CITRATE PH 5.5, 10% PEG 4000, 30% GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
3.1860

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.421α = 90
b = 147.329β = 90
c = 158.573γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHPREMIRROR, TRIANGULAR MONOCHROMATOR, BENT MIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
12.192097.50.064419.966.3886268
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)
12.192.383.10.4525.15.61

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1OIH2.192081913424697.70.1970.1950.22RANDOM33.95
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]
-2.271.710.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.603
r_scangle_it5.589
r_scbond_it3.688
r_mcangle_it2.863
r_angle_refined_deg1.635
r_mcbond_it1.54
r_symmetry_vdw_refined0.229
r_nbd_refined0.208
r_symmetry_hbond_refined0.2
r_xyhbond_nbd_refined0.144
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.603
r_scangle_it5.589
r_scbond_it3.688
r_mcangle_it2.863
r_angle_refined_deg1.635
r_mcbond_it1.54
r_symmetry_vdw_refined0.229
r_nbd_refined0.208
r_symmetry_hbond_refined0.2
r_xyhbond_nbd_refined0.144
r_chiral_restr0.119
r_metal_ion_refined0.058
r_bond_refined_d0.019
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
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 Atoms7594
Nucleic Acid Atoms
Solvent Atoms573
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling