3ELQ

Crystal structure of a bacterial arylsulfate sulfotransferase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52931.8M LITHIUM SULFATE, 0.1M SODIUM CACODYLATE, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.7567.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.727α = 90
b = 181.727β = 90
c = 100.428γ = 120
Symmetry
Space GroupP 32 1 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2006-08-29MSINGLE WAVELENGTH
21x-ray100CCDMARMOSAIC 225 mm CCD2006-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
1,2260990.0850.08520.312.11245462.99429.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.0694.90.440.43.567897

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT233.9218019412287820131000.2080.2070.248RANDOM33.7
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]
-3.94-1.97-3.945.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.31
r_dihedral_angle_4_deg13.148
r_dihedral_angle_3_deg12.366
r_dihedral_angle_1_deg6.739
r_scangle_it1.991
r_scbond_it1.453
r_angle_refined_deg1.188
r_mcangle_it0.967
r_mcbond_other0.942
r_angle_other_deg0.941
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.31
r_dihedral_angle_4_deg13.148
r_dihedral_angle_3_deg12.366
r_dihedral_angle_1_deg6.739
r_scangle_it1.991
r_scbond_it1.453
r_angle_refined_deg1.188
r_mcangle_it0.967
r_mcbond_other0.942
r_angle_other_deg0.941
r_mcbond_it0.797
r_nbd_other0.195
r_symmetry_vdw_other0.194
r_nbd_refined0.189
r_nbtor_refined0.173
r_symmetry_hbond_refined0.144
r_xyhbond_nbd_refined0.143
r_symmetry_vdw_refined0.12
r_nbtor_other0.082
r_chiral_restr0.074
r_bond_other_d0.015
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8924
Nucleic Acid Atoms
Solvent Atoms1010
Heterogen Atoms63

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling