6IAR

Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5293#61 WELL D5: 12% PEG 3350, 0.16M MGCL2, 0.08M PCTP PH6.5, 0.2M LICL
Crystal Properties
Matthews coefficientSolvent content
2.550.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.353α = 90
b = 58.353β = 90
c = 275.443γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 3152013-02-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.92DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.84137.7210027.617.525479
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.842.061006.4

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 REPLACEMENTTHROUGHOUT1.8450.5324068129399.910.192230.189750.23945RANDOM30.284
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]
0.270.270.27-0.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.957
r_dihedral_angle_4_deg20.603
r_dihedral_angle_3_deg13.24
r_dihedral_angle_1_deg5.177
r_scangle_it4.767
r_scbond_it3.241
r_mcangle_it3.116
r_mcbond_it2.174
r_mcbond_other2.171
r_angle_refined_deg1.755
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.957
r_dihedral_angle_4_deg20.603
r_dihedral_angle_3_deg13.24
r_dihedral_angle_1_deg5.177
r_scangle_it4.767
r_scbond_it3.241
r_mcangle_it3.116
r_mcbond_it2.174
r_mcbond_other2.171
r_angle_refined_deg1.755
r_angle_other_deg0.942
r_chiral_restr0.116
r_bond_refined_d0.018
r_gen_planes_refined0.009
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
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 Atoms1865
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms28

Software

Software
Software NamePurpose
MOSFLMdata reduction
REFMACrefinement
Aimlessdata scaling
AMoREphasing