8E1A

Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherin house structure

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5295.150.1M Hepes, 0.4-1M Sodium citrate
Crystal Properties
Matthews coefficientSolvent content
1.9436.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.953α = 90
b = 65.762β = 90
c = 69.128γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2013-09-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9725ESRFID23-1

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
11.240970.0422.846.287299
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)
11.21.270.3973.83

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 REPLACEMENTTHROUGHOUTin house structure1.24072860383597.170.125550.124170.15146RANDOM15.982
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]
2.02-0.82-1.19
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free52.476
r_dihedral_angle_2_deg30.596
r_dihedral_angle_4_deg20.517
r_dihedral_angle_3_deg13.496
r_sphericity_bonded13.489
r_rigid_bond_restr9.044
r_dihedral_angle_1_deg5.282
r_angle_refined_deg2.147
r_angle_other_deg1.312
r_chiral_restr0.139
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free52.476
r_dihedral_angle_2_deg30.596
r_dihedral_angle_4_deg20.517
r_dihedral_angle_3_deg13.496
r_sphericity_bonded13.489
r_rigid_bond_restr9.044
r_dihedral_angle_1_deg5.282
r_angle_refined_deg2.147
r_angle_other_deg1.312
r_chiral_restr0.139
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_gen_planes_other0.006
r_bond_other_d0.002
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
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2032
Nucleic Acid Atoms
Solvent Atoms257
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing