1XSE

Crystal Structure of Guinea Pig 11beta-Hydroxysteroid Dehydrogenase Type 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.5291PEG 550 MME, BisTris, pH 6.5, vapor diffusion, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.754.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.385α = 90
b = 118.385β = 90
c = 184.772γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2003-09-05MSINGLE WAVELENGTH
21x-ray100IMAGE PLATERIGAKU RAXIS2003-09-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7111.092MAX III711
2ROTATING ANODERIGAKU RU3001.5405

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1,22.520099.50.04615.55.6228662286611
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1,22.52.697.80.2723.75.2

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 DIFFRACTIONAB INITIO PHASINGTHROUGHOUT2.51021448116198.150.196080.192480.26729RANDOM57.306
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]
-0.68-0.681.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.62
r_dihedral_angle_4_deg21.223
r_dihedral_angle_3_deg20.273
r_dihedral_angle_1_deg6.993
r_scangle_it2.619
r_angle_refined_deg1.761
r_scbond_it1.742
r_mcangle_it0.97
r_mcbond_it0.564
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.62
r_dihedral_angle_4_deg21.223
r_dihedral_angle_3_deg20.273
r_dihedral_angle_1_deg6.993
r_scangle_it2.619
r_angle_refined_deg1.761
r_scbond_it1.742
r_mcangle_it0.97
r_mcbond_it0.564
r_nbtor_refined0.311
r_symmetry_vdw_refined0.306
r_symmetry_hbond_refined0.27
r_nbd_refined0.227
r_xyhbond_nbd_refined0.193
r_chiral_restr0.161
r_bond_refined_d0.014
r_gen_planes_refined0.006
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4210
Nucleic Acid Atoms
Solvent Atoms349
Heterogen Atoms96

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling