5EPO

The three-dimensional structure of Clostridium absonum 7alpha-hydroxysteroid dehydrogenase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2932.0M Ammonium citrate tribasic, 0.1M BIS-TRIS propane, PH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.1943.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.18α = 90
b = 69.68β = 90
c = 220.39γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2013-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ SUPERBRIGHT1.5419

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.726110.19598.37.16.769768

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 DIFFRACTIONTHROUGHOUT249.5866141354098.220.184110.18210.22189RANDOM15.397
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]
0.03-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.66
r_dihedral_angle_4_deg16.616
r_dihedral_angle_3_deg14.603
r_long_range_B_refined6.645
r_long_range_B_other6.458
r_dihedral_angle_1_deg5.396
r_scangle_other4.328
r_scbond_it2.703
r_scbond_other2.703
r_mcangle_it1.871
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.66
r_dihedral_angle_4_deg16.616
r_dihedral_angle_3_deg14.603
r_long_range_B_refined6.645
r_long_range_B_other6.458
r_dihedral_angle_1_deg5.396
r_scangle_other4.328
r_scbond_it2.703
r_scbond_other2.703
r_mcangle_it1.871
r_mcangle_other1.871
r_angle_refined_deg1.565
r_mcbond_it1.196
r_mcbond_other1.195
r_angle_other_deg1.082
r_chiral_restr0.085
r_bond_refined_d0.019
r_gen_planes_refined0.006
r_bond_other_d0.003
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 Atoms7914
Nucleic Acid Atoms
Solvent Atoms995
Heterogen Atoms352

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
PHASERphasing