3L3Z

Crystal structure of DHT-bound androgen receptor in complex with the third motif of steroid receptor coactivator 3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293PEG 3350, pH 7.5, vapor diffusion, hanging drop, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2344.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.427α = 90
b = 66.83β = 90
c = 72.494γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-06-24SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-D1.00APS21-ID-D

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
123085.30.094176.4183581727822
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)
22.070.5871.84.1

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 REPLACEMENTTHROUGHOUT23016921132095.490.196160.19280.24263RANDOM29.32
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]
2.39-1.66-0.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.871
r_dihedral_angle_4_deg13.11
r_dihedral_angle_3_deg12.522
r_sphericity_free12.235
r_scangle_it5.028
r_dihedral_angle_1_deg3.849
r_sphericity_bonded3.773
r_scbond_it3.433
r_mcangle_it2.772
r_rigid_bond_restr2.193
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.871
r_dihedral_angle_4_deg13.11
r_dihedral_angle_3_deg12.522
r_sphericity_free12.235
r_scangle_it5.028
r_dihedral_angle_1_deg3.849
r_sphericity_bonded3.773
r_scbond_it3.433
r_mcangle_it2.772
r_rigid_bond_restr2.193
r_mcbond_it1.61
r_angle_refined_deg1.396
r_angle_other_deg0.911
r_mcbond_other0.559
r_chiral_restr0.088
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2135
Nucleic Acid Atoms
Solvent Atoms141
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
DENZOdata reduction
SCALEPACKdata scaling