2BEL

Structure of human 11-beta-hydroxysteroid dehydrogenase in complex with NADP and carbenoxolone


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.1 M MGCL2, 15% PEG 3350,, pH 5.50
Crystal Properties
Matthews coefficientSolvent content
2.346

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 160.162α = 90
b = 112.984β = 90
c = 66.326γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2004-11-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
12.161.0897.10.0912.64.76882433
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)
12.12.2184.60.382.12.6

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 REPLACEMENTTHROUGHOUTUNPUBLISHED MODEL OF HUMAN 11BETA HSD12.1156.52668211953980.190.1880.246RANDOM38.5
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]
1.430.31-1.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.654
r_dihedral_angle_4_deg13.998
r_dihedral_angle_3_deg13.838
r_dihedral_angle_1_deg6.357
r_scangle_it6.138
r_scbond_it4.676
r_mcangle_it2.969
r_mcbond_it2.01
r_angle_refined_deg1.607
r_angle_other_deg0.859
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.654
r_dihedral_angle_4_deg13.998
r_dihedral_angle_3_deg13.838
r_dihedral_angle_1_deg6.357
r_scangle_it6.138
r_scbond_it4.676
r_mcangle_it2.969
r_mcbond_it2.01
r_angle_refined_deg1.607
r_angle_other_deg0.859
r_symmetry_vdw_other0.214
r_nbd_refined0.21
r_nbtor_refined0.18
r_nbd_other0.169
r_xyhbond_nbd_refined0.135
r_symmetry_hbond_refined0.132
r_chiral_restr0.093
r_nbtor_other0.087
r_symmetry_vdw_refined0.076
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.001
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_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 Atoms7439
Nucleic Acid Atoms
Solvent Atoms268
Heterogen Atoms348

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing