2BJG

Crystal Structure of Conjugated Bile Acid Hydrolase from Clostridium perfringens in Complex with Reaction Products Taurine and Deoxycholate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BJFPDB ENTRY 2BJF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.525% PEG4000, 200 MM AMMONIUMSULFATE, 100 MM BISTRIS PH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.347

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.784α = 90
b = 63.784β = 90
c = 341.367γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110IMAGE PLATEMARRESEARCH2004-08-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
12.150810.07195.6347293
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)
12.12.18840.168.4

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 2BJF2.15032880173281.10.2030.20.246RANDOM30.25
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]
1.751.75-3.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.529
r_dihedral_angle_3_deg12.973
r_dihedral_angle_4_deg10.979
r_dihedral_angle_1_deg5.709
r_scangle_it1.258
r_angle_refined_deg1.054
r_scbond_it0.817
r_mcangle_it0.764
r_mcbond_it0.442
r_symmetry_vdw_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.529
r_dihedral_angle_3_deg12.973
r_dihedral_angle_4_deg10.979
r_dihedral_angle_1_deg5.709
r_scangle_it1.258
r_angle_refined_deg1.054
r_scbond_it0.817
r_mcangle_it0.764
r_mcbond_it0.442
r_symmetry_vdw_refined0.3
r_nbtor_refined0.296
r_nbd_refined0.176
r_symmetry_hbond_refined0.125
r_xyhbond_nbd_refined0.111
r_chiral_restr0.078
r_bond_refined_d0.008
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_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 Atoms5216
Nucleic Acid Atoms
Solvent Atoms403
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing