2Q7I

The Wild Type Androgen Receptor Ligand Binding Domain Bound with Testosterone and an AR 20-30 Peptide


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.141.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.001α = 90
b = 66.398β = 90
c = 70.832γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2006-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-BM1APS17-BM

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
11.872498.60.04441.9722190
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)
11.871.9487.80.62.45.7

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 REPLACEMENTTHROUGHOUT1.8720.492138871598.610.174360.173030.21714RANDOM27.946
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.665
r_dihedral_angle_3_deg13.071
r_dihedral_angle_4_deg10.127
r_dihedral_angle_1_deg4.512
r_scangle_it2.289
r_scbond_it1.556
r_angle_refined_deg1.173
r_mcangle_it1.141
r_angle_other_deg0.899
r_mcbond_it0.786
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.665
r_dihedral_angle_3_deg13.071
r_dihedral_angle_4_deg10.127
r_dihedral_angle_1_deg4.512
r_scangle_it2.289
r_scbond_it1.556
r_angle_refined_deg1.173
r_mcangle_it1.141
r_angle_other_deg0.899
r_mcbond_it0.786
r_nbd_refined0.207
r_symmetry_vdw_other0.194
r_xyhbond_nbd_refined0.185
r_nbtor_refined0.183
r_nbd_other0.171
r_symmetry_hbond_refined0.169
r_chiral_restr0.151
r_mcbond_other0.137
r_nbtor_other0.084
r_symmetry_vdw_refined0.065
r_bond_refined_d0.008
r_gen_planes_refined0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2026
Nucleic Acid Atoms
Solvent Atoms183
Heterogen Atoms37

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling