2Q7K

The Androgen Receptor Prostate Cancer Mutant H874Y Ligand Binding Domain Bound with Testosterone and an AR 20-30 Peptide


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0941.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.932α = 90
b = 66.117β = 90
c = 70.681γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2006-02-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1APS22-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
11.842.7298.50.4241.16.72375023.4
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)
11.81.8687.40.2993.85.42142

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 REPLACEMENTTHROUGHOUT1.842.722375079098.510.181120.180230.20856RANDOM23.692
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_deg30.779
r_dihedral_angle_3_deg12.493
r_dihedral_angle_4_deg11.527
r_dihedral_angle_1_deg4.438
r_scangle_it2.325
r_scbond_it1.487
r_mcangle_it1.129
r_angle_refined_deg1.067
r_angle_other_deg0.75
r_mcbond_it0.722
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.779
r_dihedral_angle_3_deg12.493
r_dihedral_angle_4_deg11.527
r_dihedral_angle_1_deg4.438
r_scangle_it2.325
r_scbond_it1.487
r_mcangle_it1.129
r_angle_refined_deg1.067
r_angle_other_deg0.75
r_mcbond_it0.722
r_nbd_refined0.215
r_symmetry_vdw_other0.206
r_xyhbond_nbd_refined0.203
r_nbtor_refined0.186
r_symmetry_vdw_refined0.176
r_nbd_other0.166
r_symmetry_hbond_refined0.129
r_mcbond_other0.126
r_nbtor_other0.08
r_chiral_restr0.06
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 Atoms2029
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms37

Software

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