3CHG

The compatible solute-binding protein OpuAC from Bacillus subtilis in complex with DMSA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.3274Tris, ammonium acetate, PEG 4000, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 274K
Crystal Properties
Matthews coefficientSolvent content
2.0439.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.508α = 90
b = 150.606β = 104.54
c = 58.959γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2007-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A0.97854EMBL/DESY, HAMBURGBW7A

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
12.820930.1642.424818206672
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)
2.82.8596.50.2932.2

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 REPLACEMENTTHROUGHOUT2.819.5620666111993.050.289020.285280.35947RANDOM15.676
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]
-0.16-0.070.060.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.853
r_dihedral_angle_3_deg19.611
r_dihedral_angle_4_deg12.086
r_dihedral_angle_1_deg6.06
r_angle_refined_deg1.127
r_scangle_it0.624
r_scbond_it0.396
r_mcangle_it0.347
r_nbtor_refined0.299
r_nbd_refined0.203
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.853
r_dihedral_angle_3_deg19.611
r_dihedral_angle_4_deg12.086
r_dihedral_angle_1_deg6.06
r_angle_refined_deg1.127
r_scangle_it0.624
r_scbond_it0.396
r_mcangle_it0.347
r_nbtor_refined0.299
r_nbd_refined0.203
r_mcbond_it0.197
r_symmetry_vdw_refined0.192
r_symmetry_hbond_refined0.15
r_xyhbond_nbd_refined0.143
r_chiral_restr0.073
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8076
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms28

Software

Software
Software NamePurpose
HKL-2000data collection
AMoREphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling